Calculation Of Optical Properties Research Articles

First principle calculations of structural, electronic, and optical properties of XSnO3 (X: Ca, Mg, Sr) perovskite oxides

The perovskite oxides XSnO3have garnered significant attention due to their potential applications in various fields, including electronics, photonics, and renewable energy technologies. This study presents a comprehensive theoretical investigation of the structural, electronic, and optical properties of XSnO3(X: Ca, Mg, Sr) compounds with density functional theory based on the full potential linearized augmented plane wave method. Our analysis begins with thoroughly examining the structural stability and lattice parameters of XSnO3compounds, revealing their robust perovskite crystal structures. These compounds' lattice constants, total energy, bulk modulus, and cohesive energy were determined. Subsequently, we delve into the electronic properties of XSnO3, elucidating their electronic band structures, density of states, and charge densities. The studied compounds are indirect bandgap semiconductors having band gaps in the visible range. Furthermore, our investigation extends to the optical properties of XSnO3, encompassing absorption spectra, refractive indices, energy loss function, reflectivity, extinction coefficient, and dielectric functions across a wide range of wavelengths. Overall, the excellent optical properties of these compounds make them suitable for optoelectronic applications.

Computer-Aided Development of New Nonlinear Optical Materials.

Exploring new nonlinear optical (NLO) materials is an urgent need for advanced photoelectric technologies. However, the discovery of new materials with targeted properties is time-consuming, and involves various challenges by the traditional trial-and-error experiments. Recently, the theoretical prediction-guided structural design has been demonstrated as a feasible way for efficiently developing new NLO materials, and a large number of NLO candidates with excellent optical properties have been explored. To promote the development of high-performance NLO materials, this review provides a summary on the exploration of new NLO materials aided by computer, with a particular emphasis on the state-of-the-art research advances that including crystal structure predictions, optical & thermal property calculations, high-throughput screening of NLO materials with or without machine learning; and the progress achieved in the computer-assisted design and development of new deep ultraviolet (DUV), ultraviolet (UV), infrared (IR) NLO materials in various material systems: oxide, chalcogenide, nitride, and halide. Finally, the opportunities and forthcoming challenges in the fascinating field are discussed.

Calculation of Structural, Electronic, Optical, Dynamic and Thermoelectric Properties of Monolayer made of Carbon and Nitrogen

In this research, using the Win2k software based on the Cohen–Sham equations and applying the density functional theory with the help of the full potential linearized augmented plane wave method (FP-LAPW), the dynamic, electronic, optical and thermoelectric parameters of the C5N monolayer have been physically investigated. The results of electronic properties calculations indicate that the C5N monolayer has metallic and nonmagnetic properties. The maximum absorption of higher energies occurs at the energy of 11.98[Formula: see text]eV in the [Formula: see text] direction. In the [Formula: see text] direction, the peaks are evident in the range of the visible light region at energies of 1[Formula: see text]eV and 3[Formula: see text]eV while no peak is observed in the visible light region in the [Formula: see text] direction. In addition, the phonon dispersion diagram is calculated by the linear response approach along the symmetric points for this structure. The outcomes provide no negative modes in the phonon spectrum, expressing that these structures are dynamically in equilibrium. The use of Boltzmann transfer theory with the relaxation time approximation to investigate the thermoelectric properties of the C5N monolayer reveals that the low Seebeck coefficient and the increase of thermal conductivity by increasing temperature leads to a very small ZT for the above monolayer. The minimum value of the Seebeck coefficient at the temperature of 300[Formula: see text]K is −45[Formula: see text][Formula: see text]V/K, and with increasing temperature, it exhibits an upward trend to reach −17[Formula: see text][Formula: see text]V/K under a temperature of 600[Formula: see text]K, meaning that the low value of the Seebeck coefficient (less than 100[Formula: see text][Formula: see text]V/K) is in agreement with the metallic nature of this monolayer. The metallic property of this structure is considered an important feature in fabricating electrodes (batteries).

Structural and optical evolution in CeO2 films induced by aluminum doping: A comprehensive study

This study investigates the impact of aluminum (Al) doping and oxygen vacancies on the structural, electronic, and optical properties of Cerium Oxide (CeO₂) films. The films were fabricated on glass substrates using the sol-gel spin coating method for both undoped and Al doped CeO₂. Theoretical insights from the DFT + U + V method further explore how Al doping and oxygen vacancies influence the electronic structure and optical behavior of ceria. Experimentally, Al doping was found to increase the lattice parameters and reduce the crystallite size without forming secondary phases. Raman spectroscopy revealed a shift to lower wavenumbers in Al-doped samples, while XPS analysis confirmed the presence of both Ce³⁺ and Ce⁴⁺ oxidation states, along with Al³⁺ and O2⁻ ions. Optical measurements showed a decrease in the optical band gap from 3.14 eV to 2.93 eV as the Al concentration increased to 5 %. Additionally, the optical dielectric constant slightly decreased, whereas optical conductivity improved with the incorporation of aluminum. Theoretical calculations show that oxygen vacancies were shown to reduce the band gap by introducing localized Ce³⁺ mid-gap states, while Al doping led to a gradual narrowing of the band gap without creating new states within it. The combination of Al doping and oxygen vacancies resulted in both further band gap narrowing and the appearance of mid-gap states. Optical property calculations revealed that both oxygen vacancies and Al doping reduced the intensity of the dielectric functions at 310 nm. Moreover, these two factors had opposing effects on the electron energy loss spectrum (EELS) at low energies: Al doping induced high-intensity peaks, while oxygen vacancies diminished these peaks.

Quantitative estimation of optical properties in bilayer media within the subdiffusive regime using tilted fiber-optic probe diffuse reflectance spectroscopy, part 2: probe design, realization, and experimental validation.

Tissues like skin have a layered structure where each layer's optical properties vary significantly. However, traditional diffuse reflectance spectroscopy assumes a homogeneous medium, often leading to estimations that reflects the properties of neither layer. There's a clear need for probes that can precisely measure the optical properties of layered tissues. This paper aims to design a diffuse reflectance probe capable of accurately estimating the optical properties of bilayer tissues in the subdiffusive regime. Using Monte Carlo simulations, we evaluated key geometric factors-fiber placement, tilt angle, diameter, and numerical aperture-on optical property estimation, following the methodology in Part I. A robust design is proposed that balances accurate intrinsic optical property (IOP) calculations with practical experimental constraints. The designed probe, featuring eight illumination and eight detection fibers with varying spacings and tilt angles. The estimation error of the IOP calculation for bilayer phantoms is less than 20% for top layers with thicknesses between 0.2 and 1.0mm. Building on the approach from Part I and using a precise calibration, the probe effectively quantified and distinguished the IOPs of bilayer samples, particularly those relevant to early skin pathology detection and characterization.

Tutorial on the Use of the Photon Diffusion Approximation for Fast Calculation of Tissue Optical Properties.

Computer simulations, which are performed at a single wavelength at a time, have been traditionally used to estimate the optical properties of tissues. The results of these simulations need to be interpolated. For a broadband estimation of tissue optical properties, the use of computer simulations becomes time consuming and computer demanding. When spectral measurements are available for a tissue, the use of the photon diffusion approximation can be done to perform simple and direct calculations to obtain the broadband spectra of some optical properties. The additional estimation of the reduced scattering coefficient at a small number of discrete wavelengths allows to perform further calculations to obtain the spectra of other optical properties. This study used spectral measurements from the heart muscle to explain the calculation pipeline to obtain a complete set of the spectral optical properties and to show its versatility for use with other tissues for various biophotonics applications.

A study of optical properties and electron energy loss spectra of ZnS by linear response theory

The linear response theory has been applied to study the optical properties and electron energy loss spectra of ZnS. The ground state is built using the Full-Potential Linearized Augmented Plane Wave method. Thereafter, the electronic properties such as band structure and density of states are calculated. Calculations of electron energy loss spectra and optical properties are performed on the top of these ground state electronic properties. The calculations are performed using three exchange–correlation kernels namely, adiabatic local density approximation, long range contribution, and the bootstrap. The random phase approximation is also considered. An approach proposed by us to find the material dependent parameter α is used in long range contribution kernel to capture more accurate optical properties. Three values of α viz 0.78, 1.09, and 1.22 are considered. It is observed that the α = 0.78 gives very good results. This proposed scheme is found to work very well for ZnS also. The effect of local field and electron–hole interaction on the spectra is examined. For example after incorporating local field effect the high frequency dielectric constant ε∞ [i.e. ε1E→0eV ], reduces by 9.19, 12.26, 13.51 and 11.02% for random phase approximation, adiabatic local density approximation, long range contribution and bootstrap kernel respectively. In EELS plasmon peak positions are found using the three kernels and random phase approximation. A good accord with experimental results is noted after incorporating local field effects. It is observed that local field effect causes redshift of prominent peak (i.e. plasmon peak) in electron energy loss spectra by 0.61 eV.

Intercomparison of WRF-chem aerosol schemes during a dry Saharan dust outbreak in Southern Iberian Peninsula

The Iberian Peninsula (IP), where this study is conducted, has experienced an increase of the frequency and intensity of Saharan aerosol dust outbreaks over the latest decades, which may have an impact on its regional climate. The Weather Research and Forecasting model coupled with chemistry (WRF-chem) has been used worldwide to simulate dust outbreaks and can support the analysis of such potential impacts. However, it includes multiple alternative aerosol parameterization choices that have not been conveniently evaluated in the study region yet. Here, three of the most popular WRF-chem aerosol parameterization schemes, namely, the Goddard Chemistry Aerosol Radiation and Transport (GOCART), the Model for Simulating Aerosol Interactions and Chemistry (MOSAIC) and the Modal Aerosol Dynamics Model for Europe (MADE) schemes, are inter-compared during a strong and dry dust outbreak on July 2021 in southern IP. The results show that the three schemes predict qualitatively similar dust intrusion patterns that are consistent with ground observations and have inter-model dust loading differences smaller than 4%. However, their average dust size distributions differ notably. While GOCART is reasonably consistent with observations, MOSAIC underpredicts the amount of dust particles with sub-micron diameters and overpredicts that of large particles and MADE does the opposite. This is found to have a strong detrimental impact on the prediction performance of dust optical properties in MOSAIC and MADE, which is related, at least partially, with issues in the required inter-sectional redistribution of dust parameters during the dust emission and calculation of optical properties. Overall, GOCART generally appears a better choice for strong and dry dust outbreak events in southern IP. It remains to be evaluated during wet dust outbreaks, which is a work underway.

DFT Insights into the Structural, Mechanical, Electronic and Optical Properties of Novel InZnCl<sub>3</sub> and InCdCl<sub>3</sub> Chloro-Perovskites

The ABX3 perovskite materials have recently emerged as one of the most promising materials for optoelectronic applications. In the present study, novel perovskites in the form of InZnCl3 and InCdCl3 are computationally investigated to determine their key characteristics, including structural, mechanical, electronic, and optical characteristics. These characteristics were evaluated using the density functional theory (DFT) implemented in the quantum espresso code. The results indicated that both materials exhibit chemical, dynamic, and mechanical stability. Moreover, these perovskites are predicted to be ductile, rendering them suitable for a broad array of optoelectronic applications, including solar cells. The electronic band structure and the density of states of the materials revealed their characteristics as indirect semiconductors with band gap energy values of 0.96 eV for InZnCl3 and 1.83 eV for InCdCl3 perovskites. The optical properties calculations also unveiled that these perovskites possess strong absorption in the visible-ultraviolet spectrum (up to 106 cm−1) and low reflectivity. The calculated refractive index and extinction coefficient of the compounds were also predicted in this study. These collective findings strongly suggest the potential applications of these novel materials in optoelectronic devices.

Mechanical and optical properties of MgTa2O6 compounds: First principles study

In this study, we have explored the electronic, optical, and mechanical properties of MgTa2O6 compounds in both tetragonal and orthorhombic phases using the first principles based on density functional theory (DFT) methods. Considering that GGA underestimates the band gap of materials, the HSE06 hybrid functional is performed to get a more accurate result for the band structure and optical property calculations. The calculations indicate that the tetragonal and orthorhombic phases exhibit different optical characteristics, showcasing their potential as exceptional materials for UV absorption. In addition, we have thoroughly investigated the elastic properties of MgTa2O6 for these two phases, including the bulk modulus, shear modulus, Young's modulus, and Poisson's ratio. The results indicate that the tetragonal phase has better volume deformation and shear deformation resistance, and the surface contours of Young's modulus for MgTa2O6 display anisotropy. And according to Pugh's criteria, the tetragonal phase has good ductile properties.

Geometric optimisation and structural properties of organic−inorganic halide perovskites from van der Waals density functional theory calculations

Organic–inorganic hybrid perovskites have attracted extensive attention in the photovoltaic field due to their unique photoelectric properties and low production costs. Using the density functional theory-based first-principles calculations, we reported the geometric optimisation and structural properties of halide perovskites using van der Waals density functional theory calculations. The strongly constrained and appropriately normed (SCAN) meta-GGA with the revised Vydrov-van Voorhis no-local correlation functional (SCAN + rVV10) are promising van der Waals density functional for solving van der Waals (vdW) interaction problems that many non-empirical semilocal functionals fail to include. We found the optimised structure parameters of halide perovskites based on the SCAN + rVV10 functionals are much closer to the experimental results than other functional including PBE and PBE + vdW-TS functionals, which provides the fundamental aspect for the theoretical calculations of surfaces, interfaces, optical properties, and structure-properties relationship.

First-principles calculations of optical and positron annihilation properties of NV center in 3C-SiC

We studied the optical and positron annihilation properties of NCVSi in 3C-SiC using first-principles calculations. We found that the charge-state transition and the spin-conserving optical transition levels are very close to each other. In order to distinguish between the NV center and intrinsic defect, we calculate in detail the defect formation energies, temperature-dependent positron lifetimes, and electron-positron momentum distribution of these defects in 3C-SiC. We suggest that using positrons technique alone is insufficiently sensitive in identifying the charge-states of NCVSi, necessitating the use of additional characterization methods to address this issue.

First-Principles insights to probe structural and opto-electronic properties of [formula omitted] (Y=Mg, Sr) halide perovskites with variety of DFT methods

This study reports the structural, electronic, optical, phonon, thermodynamic and thermoelectric properties of AgYF3 (X=Mg, Sr) for photovoltaic and energy applications. We performed first principles calculations using full potential linearized augmented plane wave, FP-LAPW method implemented in Wien2k. The generalized gradient approximations of Perdew–Burke–Ernzerhof PBE-GGA, and PBE revised for solids, PBEsol, is employed for structural optimization of these lead free halide perovskites. The Birch–Murnaghan energy volume curve fitting comprehend the structural stability. The optimized lattice constant of AgMgF3 and AgSrF3 obtained with PBE-GGA(PBEsol) is 3.99(3.92)Å and 4.42(4.65)Å. The stability is further tested with the help of formation energy and positive phonon dispersion curves calculations. For the calculations of explicit electronic and optical properties, we also employed Tran–Blaha modified Beck–Johnson (TB-mBJ) and Strongly Constrained but Appropriately Normed, SCAN, exchange and correlations functionals. The electronic band gap of AgMgF3 computed with PBEsol, TB-mBJ and SCAN is 1.96 eV, 5.25 eV and 2.59 eV exhibiting M-Γ indirect band gap. The band gap energy of AgSrF3 is 2.06 eV, 6.42 eV and 2.70 eV with PBEsol, TB-mBJ and SCAN. The indirect band gap nature of AgSrF3 is confirmed by PBEsol and TB-mBJ while it anticipated direct band gap behavior with meta-GGA SCAN. The different optical parameters like dielectric constant, optical conductivity, energy loss function, absorption, reflectivity and refractive index are calculated to assess optical activity of both perovskites. Comprehensive electronic and optical analysis advocates the utility of AgMgF3 and AgSrF3 for different applications is solar technology and optoelectronic devices.

First-principles calculations to investigate physical properties of TM(WB)2 (TM=Fe, Co, Ni) borides

In this work, the effects of pressure on the formation enthalpy, elastic constants, elastic modulus, electronic density of states and elastic anisotropy of Fe(WB)2, Co(WB)2, Ni(WB)2 borides were investigated by first-principles calculation. The plasticity of Fe(WB)2 in 90 GPa is due to the other two, while the strength and hardness of Co(WB)2 are better and all three borides show anisotropy at 0–90 GPa. Ab initio molecular dynamics was used to predict the structural stability properties of three borides at 1500 K. The quasi-harmonic approximation and the quasi-static approximation were respectively used to study the thermodynamic properties and the mechanical properties at finite temperatures of borides. At 1500 K, the Young's modulus of the three borides from largest to smallest is Fe(WB)2 (468.02 GPa) > Co(WB)2 (461.29 GPa) > Ni(WB)2 (417.41 GPa). In addition, calculations of optical properties show that Ni(WB)2 has a high reflectivity in the low energy range.

Investigation of the effect of strontium substitution in bismuth ferrites for enhanced structural and optical properties using experimental and DFT approaches

BiFeO3 doped with Sr, having the composition Bi1-xSrxFeO3 (0.00 ≤ x ≤ 0.20), was synthesized using the auto-combustion method. Various characterization techniques were employed to investigate the structural, morphological, and optical properties. X-ray diffraction (XRD) patterns confirmed that the materials exhibit a distorted rhombohedral structure with the space group R3c. The average crystallite size was determined to be in the range of 18–28 nm. A decrease in the lattice parameters was observed due to the contraction of the unit cell volume (373.83–371.49 Å) caused by Sr doping. Scanning electron microscopy (SEM) images revealed a reduction in grain size, suggesting the suppression of grain growth with Sr doping. Fourier-transform infrared (FTIR) studies identified two strong peaks at 552 cm−1 and 449 cm−1, confirming the perovskite structure of the materials. The optical band gap was found to decrease from 2.14 eV to 2.05 eV with increasing Sr concentration. Theoretical calculations of electronic and optical properties using density functional theory (DFT) were conducted. The calculated direct optical band gaps (2.0 eV, 2.22 eV, 2.1 eV, and 2.09 eV) for Bi1-xSrxFeO3 samples at doping levels x = 0.0, 0.10, 0.15, and 0.20, respectively, were in good agreement with the experimental results. These findings provide valuable insights into the tunability of electronic and optical properties in Sr-doped BiFeO3, making them promising candidates for various technological applications.

First-principles calculations of structural, magneto-electronic, mechanical, optical and thermoelectric properties of novel quaternary Heusler alloys type ZrCoYAs (Y= Fe and Mn)

To determine the structural, mechanical, electronic, magnetic, optical, and thermoelectric properties of novel quaternary Heusler alloys type ZrCoYAs (Y= Fe and Mn), we used DFT with WIEN2k. Our results showed that the ferromagnetic Y-type-III phase is more stable due to the higher negative values of their formation energy. We calculated and discussed the elastic constants Cij, which are used to calculate the mechanical properties. The Spin-polarized band structure and DOS calculations using the GGA-PBE and GGA + U approach display a metallic character. However, using the mBJ-GGA-PBE and mBJ-GGA + U approach show a half-metallic character, a semiconductor for the spin-down channel with a direct band gap of 0.61 eV with mBJ-GGA-PBE and 0.74 eV with mBJ-GGA + U for ZrCoMnAs and a direct band gap of 0.43 eV with mBJ-GGA-PBE and indirect band gap with 0.39 eV with mBJ-GGA + U for ZrCoFeAs, in contrast, the spin-up channel is metallic, with 100 % spin polarization and an integer magnetic moment of 1.00 μB for ZrCoMnAs and 2.00 μB for ZrCoFeAs, obeying the Slater-Pauling rule. The estimated Curie temperatures of ZrCoMnAs and ZrCoFeAs are 204 K using the new model, 421 K using MFA, and 385 K using the new model, 1627 K using MFA, respectively. As exchange-correlation potential, MBJ and MBJ + U provide a better description of the electronic and magnetic properties of ZrCoMnAs and ZrCoFeAs compounds. Important optical properties such as dielectric function, absorption coefficient, refractive index, optical conductivity, reflectivity, and electron energy loss function are calculated in the infrared, visible, and ultraviolet range. The static dielectric function suggests that ZrCoMnAs possesses greater polarizability. Both alloys exhibit similar behavior in the far ultraviolet region range and reach a maximum absorption in the ultraviolet range. The half-metallic character of both alloys is revealed from the reflectivity at zero frequency. The calculation of the thermoelectric properties shows positive Seebeck coefficients, indicating that these Heuslers are p-type. Furthermore, the highest power factor is observed at a temperature of 1400 K. The maximum value of ZT is ∼1.1 at 1400 K for ZrCoFeAs and ZrCoMnAs. These studies show that these alloys may have potential applications in the thermoelectric applications.

Updating the radiation infrastructure in MESSy (based on MESSy version 2.55)

Abstract. The calculation of the radiative transfer is a key component of global circulation models. In this article, we describe the most recent updates of the radiation infrastructure in the Modular Earth Submodel System (MESSy). These updates include the implementation of the PSrad radiation scheme within the RAD submodel. Furthermore, the radiation-related submodels CLOUDOPT (for the calculation of cloud optical properties) and AEROPT (for the calculation of aerosol optical properties) have been updated and are now more flexible in order to deal with different sets of shortwave and longwave bands of radiation schemes. In the wake of these updates, a new submodel (ALBEDO), which features solar-zenith-angle-dependent albedos and a new satellite-based background (white sky) albedo, was created. All of these developments are backward compatible, and previous features of the MESSy radiation infrastructure remain available. Moreover, these developments mark an important step in the use of the ECHAM/MESSy Atmospheric Chemistry (EMAC) model, as the update of the radiation scheme was a key aspect in the development of the sixth generation of the European Centre for Medium-Range Weather Forecasts – HAMburg (ECHAM6) model from ECHAM5. The developments presented here are also aimed towards using the MESSy infrastructure with the ICOsahedral Non-hydrostatic (ICON) model as a base model. The improved infrastructure will also aid in the implementation of additional radiation schemes once this should be needed. We have optimized the set of free parameters for two general circulation model-type (GCM-type) setups for pre-industrial and present-day conditions: one with the radiation scheme that was used to date (i.e. the radiation scheme of ECHAM5) and one with the newly implemented PSrad radiation scheme. After this parameter optimization, we performed four model simulations and evaluated the corresponding model results using reanalysis and observational data. The most apparent improvements related to the updated radiation scheme are the reduced cold biases in the tropical upper troposphere and lower stratosphere and the extratropical lower stratosphere and a strengthened polar vortex. The former is also related to improved stratospheric humidity and its variability if the new radiation scheme is employed. Using the multiple radiation call capability of MESSy, we have applied the two model configurations to calculate instantaneous and stratospheric-adjusted radiative forcings related to changes in greenhouse gases. Overall, we find that for many forcing experiments the simulations with the new radiation scheme show improved radiative forcing values. This is in particular the case for methane radiative forcings, which are considerably higher when assessed with the new radiation scheme and thus in better agreement with reference values.

First-principles calculation of structural, electronic, optical, and mechanical properties of SrVO3.

CONTEXT AND RESULTS: In this paper, the crystal structure, electronic, optical, and mechanical properties of SrVO3 have been systematically studied by first-principles calculation. The results show that the calculated lattice parameters are in good agreement with the experimental values of X-ray diffraction. The density of states is described in detail in this paper. By analyzing the crystal structure and electronic properties of SrVO3, the magnetic properties of SrVO3 are obtained from the one unpaired electrons of V and the exchange interaction between two V ions. At the same time, a detailed analysis of the optical properties of SrVO3 was conducted, and it was found that it is transparent in the visible light range. Finally, the mechanical properties of SrVO3 are calculated, which can provide some references for future research. COMPUTATIONAL METHOD: In this paper, a first-principles method based on density functional theory (DFT) is reported for PBE-GGA analysis using the plane wave-pseudo potential method in a quantum concentrate packet, U value of 7 eV to V-d and a U value of 2 eV to O-p, Grimme correction by DFT-D method. The k points in the Brillouin region are set to 4 × 4 × 4. The energy convergence criterion for self-consistent field calculation is set at 5.0 × 10-6 eV/atom, and the cutoff energy is 1170eV. In this paper, the force acting on each atom is not more than 0.01 eV/Å, the maximum stress is not more than 0.02GPa, and the maximum atomic displacement is 5 × 10-4Å.

Structural, mechanical, electronic, magnetic, optical, and thermoelectric properties of a new equiatomic quaternary heusler compound FeZrCrZ (Z = Si, Ge, Sn): A first-principles investigation

In this investigation, we undertake an ab initio exploration of the structural, mechanical, electronic, magnetic, optical, and thermoelectric characteristics of equiatomic quaternary Heusler compounds (EQH), specifically FeZrCrZ (Z = Si, Ge, Sn). Our investigation involves the utilization of the full-potential linearized augmented plane wave method (FP-LAPW) in density functional theory (DFT) framework, employing the generalized gradient approximation (GGA). The findings reveal that the Y-type-I arrangement, demonstrating ferromagnetic alignment, emerges as the most thermodynamically favored configuration among all FeZrCrZ (Z = Si, Ge, and Sn) compounds. Computed values for formation energy substantiate the feasibility of experimental synthesis.Furthermore, we meticulously determine elastic constants, confirming the structural robustness of the quaternary compounds. Dynamic stability analysis reinforces their stability. Electronic property assessments unveil the semi-metallic nature of FeZrCrZ (Z = Si, Ge, and Sn) alloys, showcasing complete spin polarization at the Fermi energy (100 %), a minimal energy gap, and magnetic moments of 2 μB when Z = Si, Ge, and 4 μB when Z = Sn. Optical property calculations encompass complex refractive index, dielectric function, reflectivity, absorption coefficient, and optical conductivity, indicating potential suitability of these compounds for optoelectronic applications. Employing Boltzmann transport theory, we investigate the thermoelectric performance of the compounds concerning temperature, and chemical potential. Evaluation of the thermoelectric response underscores their viability as thermoelectric materials, linked to a substantial figure of merit, increased Seebeck coefficient, and diminished thermal conductivity. This study provides crucial theoretical insights for experimental researchers, offering valuable information for the synthesis and application of these compounds in spintronics, thermoelasticity, and optoelectronics.

First-principles calculation of structural, electronic, optical and thermoelectric properties of Li3TrAs2 (Tr = Al, Ga)

Computational analysis of the materials Li3TrAs2 (Tr = Al, Ga) through first principles DFT approach using WIEN2k code was done to evaluate the feasibility of the materials for several applications. The study comprises structural, electronic, optical and thermoelectric parameters. Structural parameters for the orthorhombic compounds with c/a variation in accordance to ground state energy is in well agreement with experimental data. From the electronic properties, direct bandgap semiconducting behavior of both compounds has been observed. Optical studies such as absorption coefficient and its direct bandgap nature implying the materials capability in utilizing in optoelectronic devices. Higher figure of merit (ZT) at ambient conditions implies the material to be good contender in thermoelectric devices such as waste heat recovery systems at room temperature. Based on the exciton binding energy from excitonic study reveals the weak or Mott-Wannier type exciton within both the material.