Lattice Parameters Research Articles

The role of Cu doped Ba0.5Sr0.5Fe0.95Zr0.05O3-δ: Local structure distortion, conductivity, and magnetization

The composition Ba0.5Sr0.5Fe1-xCuxZr0.05O3-δ (BSFCZ-x, x = 0–0.20) was successfully synthesized by the sol-gel self-combustion method using citric acid as fuel combustion. Structure, local structure, electrical, and magnetic properties are investigated. The X-ray diffraction revealed the oxides exhibit a cubic structure (Pm3 m), and the lattice parameter increases with x. The X-ray absorption data are analyzed to determine the oxidation state of B site metal transition Fe and Cu through edge-energy E0 evaluation. Fe performs the oxidation states Fe3+ and Fe4+, similarly to Cu2+ and Cu3+. Furthermore, the pre-edge was analyzed to determine the spin state configuration of the 3d subshell. The local lattice distortion was evaluated through EXAFS, resulting in a distorted FeO6 octahedron elongated to the z-axis, inducing the Jahn-Teller effect. The nonstoichiometric δ-value (3-δ) measurement leads to oxygen vacancy VO⦁⦁ defect. The electrical conductivity of semiconducting behavior increases significantly after Cu is dissolved in BSFZ up to 60 S/cm at 500 °C, from initially 5 S/cm. Furthermore, the magnetic properties show a slight magnetic saturation Ms for BSFZ related to the low spin state configuration of Fe 3d subshell, then significantly increased on BSFCZ samples due to Cu provoking spin state dragged partly to high spin state configuration.

Effects of Zr and Hf on superelasticity, shape memory effect and microstructure of β-type (Ti–Zr–Hf)–Nb–Sn multi-principal element alloys with low magnetic susceptibility

(Ti–Zr–Hf)(97−x)–xNb–3Sn (Ti:(Zr + Hf) = 1:1) alloys were designed for biomedical superelastic alloys with magnetic resonance imaging (MRI) compatibility. The effects of Zr and Hf on constituent phases, superelasticity, shape memory effect and magnetic susceptibility were clarified. The specific Nb content for superelasticity and shape memory effect was also explored. It was found that the (Ti–Zr)–6.5Nb–3Sn alloy exhibited a superelastic recovery strain of 5.2 % with lower magnetic susceptibility compared to conventional Ti–Ni and Ti–Nb alloys. The magnetic susceptibility decreased with increasing Hf content. The (Ti–Hf)–9Nb–3Sn alloy showed a superelastic recovery strain of 0.9 % and very low magnetic susceptibility less than half of that of the conventional alloys. Based on the lattice parameters of these alloys, it was found that these alloys exhibited larger transformation lattice strain between a β phase and an α” phase than those of the Ti–Nb alloys, suggesting high potential to exhibit a large superelastic recovery strain. According to orientation analyses of constituting grains, the larger superelastic recovery strain in the (Ti–Zr)–6.5Nb–3Sn alloy than that of the (Ti–Hf)–9Nb–3Sn alloy is considered to be caused by a strong recrystallization texture of {001}β <110>β. By optimization of heat-treatment temperature, superelastic recovery strain of 3.6 % was achieved in the (Ti–0.5Zr–0.5Hf)–7.5Nb–3Sn alloy.

High-pressure high-temperature synthesis and characterization of B10C

The boron-rich boron carbide materials have been traditionally synthesized by adding boron powder to B4C material and subjecting it to hot pressing sintering for materials composition containing 8.8–20 at. % carbon in boron (composition range of B10.4C to B4C). Our study explores a synthesis route for B10C starting from high-purity boron and carbon and direct conversion under high pressure and high temperature (HPHT) conditions of 2000 °C and 6–8 GPa. Synthesis was verified via x-ray diffraction analysis, showing the conversion of the high-purity boron and carbon powder mixture into a hexagonal B10C structure (R-3m space group) with lattice parameters of a = b = 5.6115 Å and c = 12.197 Å. The concentration of boron was measured through x-ray photoelectron spectroscopy, confirming the B10C ratio. The measured nanoindentation mean hardness of B10C was 40 GPa. Raman spectroscopy of the HPHT synthesized sample shows characteristic vibrational breathing modes of boron icosahedron and an additional intense band at a vibrational frequency of 380 cm−1. This Raman band, which appears notably weaker in earlier studies and B4C samples, is assigned to the linear chain of B–B–B and attributed to the maximal incorporation of boron within the hexagonal structure.

Experimental Investigation for the Preparation of Taro Leaf Nanoparticles by Sol-Gel Method and its Characterization

Abstract: In the present work, nano particles of Taro leaf were successfully synthesized chemically by modified Sol-gel method. Methanol is used as a solvent and buffers are added to take care for the homogeneity and PH value of the solution. Compared to micro particles, Nanoparticles have advanced characteristics and distinctly different properties. Taro leaf nanoparticles are one of the leaves nanoparticles which has varied and different properties when compared to other. Taro Leaf nanoparticles have considerable attention due to their attractive physical and chemical properties, Silver nitrate is taken as the metal precursor and sodium borohydride as a reducing agent. This preparation is simple, but the great care must be exercised to make stable particles. Here the Taro leaf nanoparticles are synthesized by sol gel process. Therefore the nanoparticles are characterized by the different techniques like SEM to find the size morphology and composition of leaf nanoparticles, XRD to know the lattice parameters. The peaks in the XRD pattern are in good agreement with the standard values.

Investigation on the electrical and thermal properties of Cr-doped FeSe2 alloys

FeSe2 is a p-type semiconductor with a narrow band gap, which can be considered a potential thermoelectric material. Herin, the electrical and thermal properties of Cr-doped FeSe2, Fe1-xCrxSe2 (x = 0, 0.03, 0.06, and 0.09), polycrystalline alloys are investigated. All compositions show single-phase marcasite structures of FeSe2 with gradual decreases in lattice parameters with Cr doping x. With increasing x, the electrical conductivity gradually increases from 13 (x = 0) to 46 S/cm (x = 0.09), owing to a large increase in carrier concentration originated from the substitution of Cr2+ and Cr3+ at the Fe site. However, the magnitude of Seebeck coefficient decreases considerably at 300 K, resulting in decrease in power factor. In addition, the density-of-state effective mass decreases significantly from 6.0 m0–1.04 m0. At 700 K, the decrease in Seebeck coefficient is less severe. Although the total and lattice thermal conductivity decrease at all temperatures owing to additional phonon scattering of the extrinsic Cr ions, a thermoelectric figure of merit, zT, generally decreases compared to that of the pristine sample due to power factor decrease at 300 K. Meanwhile, a slight increase of zT to 0.11 is observed for x = 0.06 at 700 K.

Chemical Environment and Structural Variations in High Entropy Oxide Thin Film Probed with Electron Microscopy.

We employ analytical transmission electron microscopy (TEM) to correlate the structural and chemical environment variations within a stacked epitaxial thin film of the high entropy oxide (HEO) Mg0.2Co0.2Ni0.2Cu0.2Zn0.2O (J14), with two layers grown at different substrate temperatures (500 and 200 °C) using pulsed laser deposition (PLD). Electron diffraction and atomically resolved STEM imaging reveal the difference in out-of-plane lattice parameters in the stacked thin film, which is further quantified on a larger scale using four-dimensional STEM (4D-STEM). In the layer deposited at a lower temperature, electron energy loss spectroscopy (EELS) mapping indicates drastic changes in the oxidation states and bonding environment for Co ions, and energy-dispersive X-ray spectroscopy (EDX) mapping detects more significant cation deficiency. Ab initio density functional theory (DFT) calculations validate that vacancies on the cation sublattice of J14 result in significant electronic and structural changes. The experimental and computational analyses indicate that low temperatures during film growth result in cation deficiency, an altered chemical environment, and reduced lattice parameters while maintaining a single phase. Our results demonstrate that the complex correlation of configurational entropy, kinetics, and thermodynamics can be utilized for accessing a range of metastable configurations in HEO materials without altering cation proportions, enabling further engineering of functional properties of HEO materials.

Nanocomposite versus solid solution formation in the TiSiN system

This work contributes to the ongoing scientific debate on the structure of TiSiN coatings. In order to illuminate the formation of a nanocomposite structure versus the formation of a Ti1-xSixN solid solution, a series of TiSiN coatings was synthesized and the influence of varying N2 pressures and the addition of Ar to the deposition atmosphere on the structure of TiSiN coatings was investigated in detail. The powdered TiSiN coatings all exhibited a lower lattice parameter than reported for TiN, which further decreased with increasing N2 pressure, at comparable elemental compositions. For all coatings the presence of a crystalline Ti1-xSixN solid solution as well as an amorphous SiNx phase fraction could be detected, where more Si was incorporated into the Ti1-xSixN solid solution at higher pressures, due to less energetic growth conditions and the additional kinetic activation stemming from Ar ions resulted in less Si incorporation. Density functional theory calculations showed that defects only play a subordinate role for the low observed lattice parameters.

Novel vacancy-ordered RbKGeCl6 and RbKGeBr6 double perovskites for optoelectronic and thermoelectric applications: an ab-initio DFT study

The present study examines the key characteristics of new vacancy-ordered halide double perovskites, RbKGeCl6 and RbKGeBr6, encompassing the elastic, structural, mechanical, optoelectronic, and thermoelectric properties. The Density Functional Theory (DFT) was employed to perform the calculation of the properties, facilitating the evaluation of their potential applications in optoelectronic and thermoelectric devices. The DFT calculation was conducted using the Quantum Espresso package alongside the thermo_pw tool and the BoltzTraP codes. The results revealed that the two proposed compounds possess both chemical and mechanical stability with optimized lattice constants recorded at 10.14 Å and 10.72 Å for RbKGeCl6 and RbKGeBr6, respectively. The evaluation of the elastic properties of the materials suggested reasonably high mechanical moduli of the materials. Based on the calculated electronic properties, the materials are classified as direct gap semiconductors, with energy gap values of 2.11 eV for RbKGeCl6 and 0.80 eV for RbKGeBr6 using the GGA-PBE functional. Furthermore, the use of the SCAN approximation yields more reliable energy gap of 2.51 eV and 1.08 eV for the respective compounds. The materials exhibited a high absorption coefficient and a significantly low reflectivity within the visible-ultraviolet energy spectrum. These findings strongly suggest the promising properties of the materials under study for optoelectronic applications. Furthermore, the calculated thermoelectric properties of the materials, particularly the figure of merit, revealed the materials’ potential use as thermoelectric materials. The calculated figure of merit values of RbKGeCl6 and RbKGeBr6 were found to range from 0.73 to 0.75, respectively, between 300 K and 800 K. Despite being lower, these values are comparable to those of some well-established materials including SiGe alloys (0.95), Bi2Te3 (≈0.90), and PbTe (≈0.80).

Structural modulation of covalent organic frameworks based on redox active center of π-conjugated amine unit for enhanced electrochromic properties

The covalent organic frameworks (COFs) possess high designability, which provides a platform for synthesizing novel optoelectric materials, including electrochromic materials. In this work, N,N,N′,N′-tetra-(4-aminophenyl)-1,4-phenylenediamine (TPDA) with π-electron conjugate system and redox active centers was used as the main building block. The 4,4′-biphenyl diformaldehyde (BDA) and the 2,2′-thiophene-5,5′-diformaldehyde (TDA) were used as the aldehyde building units. Two imine-based COF electrochromic active materials (COFTPDA-BDA and COFTPDA-TDA) were prepared by Schiff base reaction. The test results reveal that COFTPDA-TDA has superior electrochromic properties than COFTPDA-BDA. Their contrasts are 0.46 and 0.40, and the coloring/fading times are 3.1/10.6 s and 10.9/14.3 s, respectively. The COFTPDA-TDA material possessing a bifunctional group structure was synthesized by replacing the biphenyl group with the bithiophene group with redox activity, which can enhance the optical properties and inter-layer π-π conjugation. Besides the electrochromic properties, the morphology and crystal lattice parameters are different. Therefore, it is expected to develop COFs-based electrochromic materials with rich colors, excellent performance, and wide application by introducing construction units with different redox active centers.

Band-gap tailoring and third-order optical nonlinearity enhancement through B-site V doping in SrSnO3 films

Perovskite oxide vanadium-doped strontium stannate (SrSn1-xVxO3) thin films with different concentrations x = 0.1–0.9 were fabricated by using pulsed-laser deposition, and the effects of V doping on the structure, optical band gap and the third-order optical nonlinearity were systematically investigated. With the increase of x value, the lattice parameters of SrSn1-xVxO3 decrease from 3.997 to 3.862 Å gradually, while the optical band gaps firstly increase from 4.18 to 4.26 eV, and then decrease to 3.66 eV with a boundary at x = 0.3. The third-order nonlinear optical responses were studied via the z-scan technique. The closed-aperture measurements show a negative nonlinear refractive index n2, and the open-aperture measurements demonstrate a saturable absorption β. Both n2 and β responses vary with the increase of V doping level. The maximum values of n2and β are 2.01×10−13 m2/W and 7.66×10−8 m/W, respectively, which are observed in the SrSn0.5V0.5O3sample. The metal-oxygen chemical bond along with the localized V5+Sn2+V5+complex contribute to the enhancement of optical nonlinearity.

Theoretical study on different substituent-modified derivatives of 6-dinitrophenyl-5,6,7,8-tetrahydro-4-imidazo [4,5-e]furazano[3,4-b] pyrazine.

The compounds of the "565" parent ring structure have received much attention from researchers because of their excellent detonation performance. In the present study, 81 derivatives were designed by introducing different substituents based on 6-dinitrophenyl-5,6,7,8-tetrahydro-4-imidazo[4,5-e]furazano[3,4-b] pyrazine (DIOP), which is a compound of the parent ring structure of 565, and the performance of these derivatives, such as the electronic structure, energy gap, heat of formation, and detonation performance, were investigated. Among these energy-containing derivatives, the density ranges from 1.70 to 2.17g/cm3, the detonation velocity ranges from 8.01 to 10.26km/s, and the detonation pressure ranges from 27.99 to 49.88 GPa. Through comprehensive analysis of several properties of DIOP derivatives, it was found that the oxygen balance of derivatives with the -ONO2 group was greater than zero and close to zero, while the oxygen balance of derivatives with other groups was almost all less than zero. Among them, G8 (D = 10.1km/s, P = 47.72 GPa), H8 (D = 10.11km/s, P = 47.92 GPa), and I8 (D = 10.26km/s, P = 49.88 GPa) had higher detonation velocity and pressure among all derivatives, and their impact sensitivity was better than RDX. Therefore, three potential high-energy and less sensitive energy-containing derivatives, G8, H8, and I8, were screened out. The intramolecular interactions of the three derivatives were further analyzed, and it was found that there were intensive van der Waals interactions and significant spatial steric effects within the molecules, which had a positive effect on reducing the shock sensitivity of the compounds. Moreover, the three derivatives have a large degree of stacking, which leads to a high density. All calculations in this paper are performed using Gaussian16 based on density functional theory. Firstly, the structures of the derivatives were optimized at the level of B3LYP-D3/6-311G**, and then single-site energy calculations were carried out at the level of M06-2X-D3/def2-TZVPP, to reveal the effects of single substituents versus multiple substituents and isomerism on the properties of the DIOP-based energetic derivatives. Multiwfn was used to plot the density of states (DOS) of the derivatives and to calculate the molecular surface electrostatic potential at 0.001 e/Bohr3 electron density, 0.25 Bohr lattice spacing surface.

Spectrum of mesons in quenched Sp(2N) gauge theories

We report the findings of our extensive study of the spectra of flavored mesons in lattice gauge theories with symplectic gauge group and fermion matter content treated in the quenched approximation. For the Sp(4), Sp(6), and Sp(8) gauge groups, the (Dirac) fermions transform in either the fundamental, or the 2-index, antisymmetric or symmetric, representations. This study sets the stage for future precision calculations with dynamical fermions in the low-mass region of lattice parameter space. Our results have potential phenomenological applications ranging from composite Higgs models, to top (partial) compositeness, to dark matter models with composite, strong-coupling dynamical origin. Having adopted the Wilson flow as a scale-setting procedure, we apply Wilson chiral perturbation theory to extract the continuum and massless limits for the observables of interest. The resulting measurements are used to perform a simplified extrapolation to the large-N limit, hence drawing a preliminary connection with gauge theories with unitary groups. We conclude with a brief discussion of the Weinberg sum rules. Published by the American Physical Society 2024

Atomic and Electronic Structures of Co-Doped In2O3 from Experiment and Theory.

The synthesis and properties of stoichiometric, reduced, and Co-doped In2O3 are described in the light of several experimental techniques, including X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), ultraviolet (UV)-visible spectroscopy, porosimetry, and density functional theory (DFT) methods on appropriate models. DFT-based calculations provide an accurate prediction of the atomic and electronic structure of these systems. The computed lattice parameter is linearly correlated with the experimental result in the Co concentration ranging from 1.0 to 5.0%. For higher Co concentrations, the theoretical-experimental analysis of the results indicates that the dopant is likely to be preferentially present at surface sites. The analysis of the electronic structure supports the experimental assignment of Co2+ for the doped material. Experiments and theory find that the presence of Co has a limited effect on the material band gap.

B→D* and Bs→Ds* vector, axial-vector and tensor form factors for the full q2 range from lattice QCD

We compute the complete set of Standard Model (SM) and tensor B→D*ℓν¯ and Bs→Ds*ℓν¯ semileptonic form factors across the full kinematic range of the decays using second generation MILC nf=2+1+1 highly improved staggered quark (HISQ) gluon field configurations and HISQ valence quarks, with the method. Lattice spacings range from 0.09 to 0.044 fm with pion masses from ≈300 MeV down to the physical value and heavy quark masses ranging between ≈1.5mc and 4.1mc≈0.9mb; currents are normalized nonperturbatively. Using the recent untagged B→D*ℓν¯ℓ data from Belle and Bs→Ds*μν¯μ from LHCb together with our form factors, we determine a model independent value of Vcb=39.03(56)exp(67)latt×10−3, in agreement with previous exclusive determinations and in tension with the most recent inclusive result at the level of 3.6σ. We also observe a ≈1σ tension between the shape of the differential decay rates computed using our form factors and those measured by Belle. We compute a purely theoretical Standard Model value for the ratio of semitauonic and semimuonic decay rates, R(D*)=0.273(15), which we find to be closer to the recent Belle measurement and heavy flavor averaging group average than theory predictions using fits to experimental differential rate data for B→D*ℓν¯ℓ. Determining Vcb from our form factors and the experimental total rate for B→D*ℓν also gives a value in agreement with inclusive results. We also compute the longitudinal polarization fraction for the semitauonic mode, FLD*=0.395(24), which is in tension at the level of 2.2σ with the recent Belle measurement. Our calculation combines B→D* and Bs→Ds* lattice results in a simultaneous chiral continuum extrapolation, maintaining correlations between both modes. We then give results for both B→D* and Bs→Ds*, with the Bs→Ds* results superseding our previous lattice computation. We also give the chiral perturbation theory needed to analyze the tensor form factors. Published by the American Physical Society 2024

Edge dislocation with [001] [formula omitted] induced positive magnetoresistance in BaTiO3/La0.66Sr0.33MnO3 heterostructure

The magnetoresistance (MR) effect holds immense potential for applications in various fields, including but not limited to storage and sensing. Manganese oxide has garnered significant attention due to its colossal magnetoresistance characteristics. Investigating the effects of the complex magnetic interactions on the magnetism and transport enables a better understanding of magnetic materials. La0.66Sr0.33MnO3 (LSMO) manganese oxides typically exhibiting negative MR as a result of magnetic field-induced spin order, while positive MR typically occurs in systems with spin-orbit coupling (SOC) or P-N junctions. In this work, the magnetic and transport properties of BaTiO3 (BTO)/LSMO heterostructure were studied. By introducing edge dislocation with [001] b→ (burgers vector) in BTO, the c-axis lattice constant is increased, resulting in positive MR in LSMO, which could be modulated by the magnetic field history and the annealing temperature. The nonlinear magnetic order induced by antiferromagnetism at the interface is proposed to cause the positive MR. Finally, the influence of ferroelectric layer on MR could be controlled by the ferroelectric BTO film. The increase in the large lattice constant and the observed variations in MR under magnetic field and annealing temperature provide valuable insights for further studies on the complex oxide.

Gauge Field Marginal of an Abelian Higgs Model

We study the gauge field marginal of an Abelian Higgs model with Villain action defined on a 2D lattice in finite volume. Our first main result, which holds for gauge theories on arbitrary finite graphs and does not assume that the structure group is Abelian, is a loop expansion of the Radon–Nikodym derivative of the law of the gauge field marginal with respect to that of the pure gauge theory. This expansion is similar to the one of Seiler (Gauge theories as a problem of constructive quantum field theory and statistical mechanics, volume 159 of lecture notes in physics, Springer, Berlin, p v+192. https://doi.org/10.1007/3-540-11559-5, 1982) but holds in greater generality and uses a different graph theoretic approach. Furthermore, we show ultraviolet stability for the gauge field marginal of the model in a fixed gauge. More specifically, we show that moments of the Hölder–Besov-type norms introduced in Chevyrev (Commun Math Phys 372(3):1027–1058. https://doi.org/10.1007/s00220-019-03567-5, 2019) are bounded uniformly in the lattice spacing. This latter result relies on a quantitative diamagnetic inequality that in turn follows from the loop expansion and elementary properties of Gaussian random variables.

Investigation of Three‐Channel Heterostructure and High‐Electron‐Mobility Transistor with Quaternary In0.1Al0.5Ga0.4N Barrier

Herein, a high‐quality In0.1Al0.5Ga0.4N/GaN three‐channel (TC) heterostructure and the high‐electron‐mobility transistor (HEMT) based on it are proposed and investigated. The quaternary nitrides offer additional flexibility in adjusting the lattice constant and bandgap, enabling the achievement of a nearly strain‐free high‐Al‐content barrier. By stacking three In0.1Al0.5Ga0.4N/GaN heterostructures, a high 2D electron gas density of 2.59 × 1013 cm−2 and a high electron mobility of 1707 cm2 V−1 s−1 are achieved. As compared with the AlGaN/GaN TC heterostructure, the In0.1Al0.5Ga0.4N/GaN TC heterostructure reduces the sheet resistance by 39%, resulting in a 40 % reduction in the on‐resistance of the TC HEMT. Additionally, the inverse piezoelectric effect of the In0.1Al0.5Ga0.4N/GaN TC‐HEMT is investigated by negative‐gate voltage bias step‐stress experiments. During the stress experiments, no irreversible degradation is observed in the In0.1Al0.5Ga0.4N/GaN TC‐HEMT, while the AlGaN/GaN TC‐HEMT exhibits a significant deterioration beyond the critical voltage. The reliability related to the inverse piezoelectric effect of the devices can be further improved due to the lower stress in the lattice‐matched quaternary barrier.

Concentration effects in multicomponent metallic solid solutions

In the equiatomic approximation, the dependence of the lattice FCC parameter and the Debye temperature from the atomic fate x of the doping element, which is alternately represented by all elements of a multicomponent solid solution, including high-entropy alloys were obtained. The calculations were carried out on the example of a five-component (based on Cu, Ni, Co, Fe, and Al) or six-component (based on Cu, Ni, Co, Fe, and Cr, Ti) metal systems. It was found that by varying x within x = (0 - 0.3), it is possible to obtain a change in the lattice FCC parameter from 0 to 0.03 nm and the Debye temperatures from 0 to 80 K. The proposed new characteristics are integral and differential concentration coefficients, the magnitude and sign of which can predict concentration dependences for the lattice parameter and the Debye temperature.

Newly synthesized Pb-based 312 MAX phases M3PbC2 (M = Zr and Hf): A First-principles study

The MAX phases' unique mixture of ceramic and metallic features makes them appealing for various technological uses. Zr3PbC2 and Hf3PbC2, two Pb-based MAX phases, were recently synthesized experimentally. The physical properties, such as structural properties as well as electronic, mechanical, hardness, thermal, and lastly, the optical properties of M3PbC2 (M = Zr and Hf) have been investigated using density functional theory (DFT) and analogized with those of other 312 MAX phases. The optimized cell volume and computed lattice constants match the experimental values. The calculated band structure certifies the metallic character, and DOS calculations confirmed the dominant contribution to conductivity from the Zr-4d and Hf-5d states. The stiffness constant (Cij) proved the mechanical stability of these compounds. The mechanical behavior of the studied compounds was explored by calculating the elastic moduli, hardness parameters, and fracture toughness, which are also compared to those of the 312 MAX phases. The tightly bound M–C covalent bonds within the crystal give these compounds high stiffness. The Mulliken population (both atomic and bond) was calculated to explore the bonding characteristics within them and the Vickers hardness of the titled phases. The degree of elastic anisotropy present within phases has been analyzed by calculating different indices. The phonon dispersion curves and phonon DOS (PHDOS) were computed to check the dynamical stability of the phases. Thermodynamic potential functions were calculated from the PHDOS. The thermal parameters were also studied, including the Debye temperature, melting temperature, Grüneisen parameter, and minimum thermal conductivity (Kmin). A thorough computation and analysis of the vital optical constants was done to explore their potential in diverse fields. The titled compounds are suitable for use as thermal barrier coating (TBC) materials and coating materials to prevent solar heating.

Cd0.90Mn0.10Te single crystal for γ – Ray detector application: A comprehensive analysis of structural and compositional homogeneity

This study provides a comprehensive examination of the Cd0.90Mn0.10Te (CMT) single crystal in its role as a radiation detector. Covering aspects from the growth process to detector performance, the primary emphasis is placed on ensuring the uniformity of composition along the growth axis. A cost-effective custom-built vertical Bridgman (VB) setup is developed for the growth of highly homogeneous Cd0.90Mn0.10Te (CMT) single crystal. CMT single crystals of 10 mm diameter and 130 mm length with near uniform stoichiometry along the growth axis were grown using VB method. Laue diffraction confirms the single crystallinity of the grown crystal. The measured lattice constant is comparable to the theoretical value calculated using Vegard’s law. The two mode vibrations of the CdTe and MnTe sublattices were confirmed by Raman spectroscopy. The observed high optical transmittance in the mid-infra-red (IR) region and a nearly constant bandgap of ∼1.6 eV for the wafers taken at different locations along the growth axis reveals the IR transparency and compositional uniformity of the grown crystal. The energy dispersive X-ray spectroscopy proved that the elemental distribution is uniform in the grown crystal. The IR microscopic imaging shows Te inclusions with a number density in the range of ∼2.6–4.5 × 104 cm−2. The resistivity of the CMT crystal for all wafers was found to be in the order of 109 Ωcm. The γ–ray spectral resolution of ∼22 % of 59.5 keV irradiation from 241Am source is achieved.