Full Potential Linearized Augmented Plane Wave Research Articles

Computational characterization of structural, optoelectronic and thermoelectric properties of some double half-Heusler alloys X2FeY′Sb2 (X: Hf, Zr ;Y′: Ni, Pd)

ABSTRACT A full-potential linear augmented plane wave (FP-LAPW) has been used to study the structural, electronic, and optical properties of double half-Heusler alloys X2FeY′Sb2 with X≡Zr, Hf and Y′≡Pd, Ni. Electronic band structures and densities of states calculations of the four studied double half-Heusler alloys indicate that they are semiconductors with an indirect gap. The optical spectra of dielectric constants, refractive indices, reflectivity, and light absorption are also discussed. In the energy range of 8–14 eV, the calculated optical properties and mainly the absorption spectrum show very high UV absorption. Additionally, DFT calculations were combined with Boltzmann transport theory to estimate the thermoelectric properties, such as the thermal and electrical conductivity, Seebeck coefficient, and figure of merit (ZT), versus the change of temperature and chemical potential. These alloys possess a suitable band gap for diverse optoelectronic applications, encompassing photovoltaics, UV sensors, and solar cells.

Physical properties 211-type of MAX phases based on Mn2AlX (X = C, N, and F) through first-principles approaches

Over the past two decades, researchers have shown great interest in the MAX phases owing to their intriguing combination of metallic and ceramic properties. In this study, we analyzed the physical properties of the 211-type MAX phases exploiting the Mn2AlX (X = C, N, and F) as base materials. Our main focus lies on exploring their physical characteristics encompassing the lattice parameters, electronic properties, magnetic behavior, and optical properties by employing the “density functional theory (DFT) based full-potential linearized augmented plane wave (FP-LAPW) method”. The obtained results are found consistent with the literature, affirming the reliability of the selected approach. The cohesion of these MAX phases has been verified by calculating their cohesive energies recorded as 5.12 eV, 9.30 eV, and 3.77 eV for Mn2AlC, Mn2AlN, and Mn2AlF, respectively. The Mn2AlX demonstrated non-uniform distributions of the density of states (DOS) that has tuned substantial ground states magnetization with magnitudes of 6.228 μβ, 6.343 μβ, and 13.706 μβ per unit cell for Mn2AlC, Mn2AlN, and Mn2AlF, respectively. These MAX phases have also demonstrated notable variations in their optical absorption and reflectivity spectra, which are dependent on the crystallographic orientation. The static refractive indices for x-component (z-component) recorded for Mn2AlC, Mn2AlN, and Mn2AlF are 8.391 (8.612), 9.162 (6.834), and 5.031(4.219), respectively. This highlights the considerable role of crystallographic orientation on their optical characteristics and also suggests their promising use in photovoltaic systems and other optical devices.

Modulated Optoelectronic and Magnetic Properties of Mn‐Doped SrTiO3: A Density Functional Theory Insight

Herein, the substitution of Mn in SrTiO3 is presented as an effective approach to develop functional ferromagnets with spin‐polarized semiconductive band dispersions. The task is performed with the full‐potential linearized augmented planewave (FP‐LAPW) approach based on density functional theory (DFT) as coded in WIEN2k. Exchange and correlation effects are taken into account using generalized gradient approximation (GGA). The strong hybridization between O‐2p and Mn‐3d is accountable for the origin of the semiconductive ferromagnetic ground state in Sr1−xMnxTiO3 (x = 12.5%, 25%, 50%, and 75%). Increase in Mn content in SrTiO3 crystal causes a significant increase in total magnetic moment values. The optical behavior is investigated by computing refractive index, optical conductivity, dielectric constant, absorption coefficient, and reflectivity within 0–10 eV energy range. Mn‐doped SrTiO3 shows maximum absorption in the ultraviolet region. The computed physical characteristics suggest a potential usage of Sr1−xMnxTiO3 in optoelectronic and magnetic devices.

Electronic structure calculations on copper substituted silver iodide through modified Becke-Johnson exchange potential

Silver iodide (AgI) has a rich phase diagram with the γ-AgI being one of the forms. γ-AgI is a n-type semiconductor that crystallizes into zinc blende structure and found to be stable at ambient temperature and pressure. The electrical transport in γ-AgI is mediated by the migration of Ag+ cationic interstitial defects, while the Cu + Frenkel defects are responsible for the conduction in γ-CuI, a p-type semiconductor. This intrigues to understand the transition of the nature of electrical transport with the replacement of Ag by Cu. In this regard, we report the computational study on the Cu substituted γ-AgI using the density functional theory (DFT) with Tran-Blaha modified Becke-Johnson (TB-mBJ) scheme. The calculations are performed on γ-Ag1-xCuxI (x = 0.00–1.00) supercell through full potential linearized augmented plane wave (FP-LAPW) method. The lattice parameter and bulk modulus are found to vary nearly linear with copper concentration x, whereas band gap values follow a non-linear variation.

Thermodynamic, thermoelectric and optoelectronic performances of Co2MB (M = Nb, Ta) full-heusler compounds for solar cell and UV absorber applications

An investigation for estimating the thermodynamic, thermoelectric and optoelectronic performances of Co2MB (M = Nb, Ta) full-Heusler compounds is accomplished via density functional theory within full-potential linearized augmented plane wave (FP-LAPW) method. The generalized gradient approximation (GGA), GGA + U (Hubbard correction), Tran-Blaha modified Becke-Johnson potentials (TB-mBJ) and spin-orbit coupling (SOC) are utilized to handle the exchange and correlation potential. The electronic band structure of Co2NbB and Co2TaB confers half-metallic nature over reasonable band gaps; 0.71 and 1.11 eV, respectively within mBJ potential. The materials are manifested with the integer values of spin magnetic moment. Further, various thermodynamic parameters under the effect of temperature and pressure have been assessed. Interestingly, Co2NbB and Co2TaB exhibit fantastic thermoelectric performances concerning high figure of merit at 1200 K. Furthermore, the computed materials are optically active and display absorption spectra in visible and more significantly in UV region of incident light. Therefore, materials can be used as good UV absorbers.

Electronic structure, theoretical power conversion efficiency, and thermoelectric properties of bismuth-based alkaline earth antiperovskites.

This research paper investigates the properties and potential applications of antiperovskite materials. Antiperovskites are a class of materials with a unique crystal structure, where the central atom is surrounded by a cage of anions. We review recent research on antiperovskite-based materials for energy storage, photovoltaics, catalysis, and sensors. We discovered that these materials display direct band gap semiconductors, strong absorption in the visible (VIS), ultra-violet (UV), and near infrared regions (NIR) based on their fundamental features, which is the most admirable quality that may be found in many optoelectronic devices. Both mechanical and thermodynamic stability have been confirmed for these materials. We discovered that these materials exhibit high figures of merit through the calculation of transport properties, which makes them a promising candidate for thermoelectric devices. It is anticipated that the proposed material BiPMg3, which has a theoretical efficiency of 11.5%, will make a suitable photovoltaic absorber. This paper highlights the potential of these materials for future technological advancements. Herein, we have used most authentic techniques to compute fundamental physical properties of these antiperovskites. Full-potential linear augmented plane wave (FP-LAPW) method has been used to investigate electronic, magnetic, optical properties, and make antiperovskites attractive for a variety of applications. In light of its implementation, we have checked the theoretical power conversion efficiency by first principles spectroscopic screening methodology, and inspect the fundamental physical parameters of antiperovskites, focusing on their potential as functional materials for energy and information technologies.

A DFT study: Tailoring opto-electronic and thermoelectric performance of K2SeX6 (X = Cl, Br) double perovskites for solar cell advancements

Density functional theory (DFT) has been used to examine the structure, optoelectronic, elastic, and thermoelectric characteristics of K2SeX6 (X= Br, Cl) utilizing the full potential linearized augmented plane wave (FP-LAPW). The examined double perovskites (DPs) appeared to feature indirect band gaps, according to the electronic band structure plots. K2SeX6 (X= Cl, Br) have computed shear anisotropy values of 0.55 and 0.54, respectively, indicating they are anisotropic materials. The materials' computed Poisson's ratios of 0.25 and 0.26 suggest that they are naturally ductile. According to the band structure plots, the examined DPs appear to feature indirect band gaps. The band gap values of two functional inorganic/organic perovskites, K2SeBr6 and K2SeCl6, are strikingly close to 2.0 eV and 1.689 eV. (Using modified Becke Johnson (mBJ) approximations). Because the maximum peaks occur in the visible and ultraviolet regions, they suggest potential solar cell applications for the materials. K2SeX6 (X=Br, Cl) has good values for electron production, great potential for applications in the optoelectronic sector. Additionally, it is a semiconductor by nature, according to the results of other optical characteristics such as absorption coefficients, electron energy loss, conductivity, and reflectivity. Because the maximum peaks occur in the visible and ultraviolet regions, they suggest potential solar cell applications for the solids. For K2SeX6 (X= Cl, Br), the computed Seebeck coefficient at 100 K, the S values attained 299.9 μV/K and 219 μV/K, respectively, are positive, demonstrating p-type conduction. Both K2SeBr6 and K2SeCl6 have a figure of merit values that are more than one (ZT > 1) 300K range which indicates that they are effective thermoelectric materials, but after these values of temperature, the zTe values vary. The computations' findings are the foundation for K2SeX6 (X= Cl, Br) and are practically applicable to solar cells.

Tailoring magnesium-based hydrides as potential and reversible materials for solid-state hydrogen storage: A first-principles study

Hydrogen is a promising candidate for green energy sources for future endeavors because of its abundance on Earth. Although its storage is a major challenge for the researchers of this era because of its unsafe and highly explosive nature. The structural, optoelectronic, thermoelectric, vibrational, thermodynamic properties and hydrogen storage capacity of XMgH3 ([Formula: see text], Ba) are carried out by using the full potential linearized augmented plane wave (FP-LAPW) method in the DFT framework. The theoretical study about these magnesium-based metal hydride perovskites, i.e., SrMgH3 and BaMgH3, declares them structurally stable compounds in space group Pm-3m. The optimization graph for SrMgH3 and BaMgH3 reflects the lowest ground state energy, i.e., −6759[Formula: see text]Ry and −16683[Formula: see text]Ry, respectively. Comparatively, BaMgH3 seems to be more stable. The electronic band structures and density of states declare them pure metallic due to zero band gap and overlapping of electronic states of the valence and the conduction bands. The electrical conductivity of BaMgH3 increases up to [Formula: see text] and thermal conductivity [Formula: see text] in the temperature range 100[Formula: see text]K to 1000[Formula: see text]K revealing the good metallic character of BaMgH3. The optical analysis portrays the absorption of compounds in the visible range along with valance shell electrons to the weak bond of hydrogen and dissociates hydrogen molecules at a certain intensity of light. BaMgH3 compound shows minimum scattering and maximum absorption of light in the visible region up to 3[Formula: see text]eV. The reflectivity peaks in the visible region 3.0[Formula: see text]eV show that 40% of light energy is absorbed due to the opaque nature of BaMgH3. Both these compounds are declared thermodynamically stable due to negative free energy such as −1.20[Formula: see text]eV for SrMgH3 and −1.50[Formula: see text]eV energy for BaMgH3 at 1000[Formula: see text]K, respectively. Moreover, the three acoustic modes showing zero imaginary phonon frequencies at [Formula: see text] symmetry points predict these compounds’ structural and thermodynamical stability. The gravimetric hydrogen storage concentration of SrMgH3 and BaMgH3 is determined as 2.637% and 1.836%, respectively.

Structural, electronic, and optical properties of cubic perovskites BiMO3 (M = Al, Ga & In) – A computational study

The Density Functional Theory (DFT) incorporating Full Potential Linearized Augmented Plane Wave (FP-LAPW) was used for the study of BiMO3 (M = Al, Ga, and In). The energy band structure, the density of states (DOS), and charge density calculation were used for their structural, electronic, and optical properties identification. With the optimized energy, the band gap was found to be 0.315 eV of the indirect type. The Bi-O has ionic bonding, and M (Al, Ga, and In) -O has a mixture of ionic and strong covalent bonds. The energy range of 0–30 eV was used to study the optical properties. The zero frequency reflectivity is 56.96 %, with its maximum (29.34 %) at 14.02 eV, maximum energy loss indicating plasma resonance is at 28.19 eV, and optical conductivity at 7767.27 Ω−1 cm−1) at 13.41 eV where the maxima of absorption coefficient lie. An indirect band gap of 0.315 eV between the M - Γ symmetry point was found. Thus the observations showed their efficiency as memories, capacitors, actuators, sensors, piezoelectric devices, solar cells, and other devices.

Structural and electronic properties of Ba[formula omitted]TiMnO[formula omitted] from first principles

In this study, we present ab-initio calculations of the structural, spin arrangement properties, and electronic properties of the Ba2TiMnO6 double perovskite. Our calculations employ the Full-Potential Linear Augmented Plane-Wave method (FP-LAPW) method and both Local Spin Density (LSDA) and Generalized Gradient (GGA) approximations. We additionally take into account the relativistic effects of spin–orbit coupling and the Hubbard term corrections U and J. According to our findings, the most stable magnetic structure is antiferromagnetic, with collinear Mn spins aligned along the [001] direction and an ordered moment μord of roughly 2.56 μB. It turns out that μord drops with increasing the Hubbard parameter, down to 2.28 μB at U = 4 and J = 1 eV. The careful analysis of the density of states (DOS) and the electronic band structure (EBS) reveals that Ba2TiMnO6 is a direct band gap semiconductor with a semiconducting energy gap of approximately Eg = 0.98 eV. The effects of U-J parameters were examined for Eg. We found that in opposite to μord, Eg shows an upward trend with U, reaching a value of 1.33 eV at U = 5 eV, J = 1 eV. We compared our findings to those found in the literature.

First principles study of stacking periodicity effects on structural, electronic and magnetic properties of [formula omitted] superlattice

In this article, it is proven that the stacking periodicity has an impact on the structural, electrical, and also magnetic properties of the (MnAs)n/(AlAs)n Superlattice using the full potential linearized augmented plane waves (FP-LAPW) method, which is built on the theory of density functional (DFT). The exchange-correlation potential was determined using the GGA-PBE approximation under ambient conditions. Among these effects, the lattice constant and total magnetic moment of the SLs rise linearly as the number of layers increases. The (MnAs)1/(AlAs)1 SL has a half-metallic behavior; however, the (MnAs)2/(AlAs)2 and (MnAs)3/(AlAs)3 has a semi-metallic behavior, and the origin of the (DOS) and the magnetic moment of the SLs are the d states of the Mn atom. These results demonstrate that controlling the number of MnAs layers may be used to engineer the magnetic properties of the MnAs/AlAs superlattice, leading to a novel spintronic device.

Investigation on the physical properties of Ni doped SrTiO3 by first-principle calculations

In present work, the magneto-electronic and optical features of Sr1-xNixTiO3 (x = 12.5%, 25%, 50% and 75%) compounds are calculated using full potential linearized augmented plane wave (FP-LAPW) scheme within density functional theory (DFT) as employed in WIEN2k software. The electronic band structures (BS) and density of states (DOS) interpret the induced half metallic ferromagnetism mainly originating from highly spin polarized Ni-d states. The computed value of total magnetic moment of Sr1-xNixTiO3 is 1.99998, 1.99991, 2.00003 and 2.00005 µB at 12.5%, 25%, 50% and 75% concentration respectively, which emerge primarily due to Ni-3d electrons. Furthermore, the optical features (refraction, dielectric function, absorption, and reflectivity) have also been computed within energy range of 0-10 eV. Sr1-xNixTiO3 is optically active in visible to ultraviolet (UV) region owing to low reflectivity and high absorption. Results portray that the studied compound is a potential contender for its usage in the development of spintronic and optoelectronic devices.

Improved thermoelectric properties of AB stacking bilayer graphene by Sr-intercalation according to chemical potential

This study investigated the use of graphene intercalation compounds as thermoelectric (TE) materials. The electronic and TE properties of AB stacking bilayer graphene (BG) with Sr-intercalation were investigated using Density Functional Theory (DFT) ab initio calculations and the self-consistent full potential linearized augmented plane wave (FP-LAPW) approach. The theoretical TE properties were calculated using the Boltztrap2 package’s semi-classical Boltzmann transport equations (BTE) approximation asset. By breaking the BG’s symmetry, The findings demonstrated that atom intercalation could impact electronic and TE properties and contribute to the lifting degeneracy between the charge neutrality point and the Fermi level. Moreover, the calculated TE properties show that the intercalation of Sr in AB stacking BG proved the high values of the Seebeck coefficient for the n-type and p-type behavior and lower values of thermal conductivity leading to an increase of figure of merit values reaching 3.3 at room temperature. These findings imply that Sr-intercalated material in BG has TE device-relevant properties. Furthermore, at very low temperatures (100 K), the Sr-intercalated material exhibits outstanding thermoelectric characteristics, making it perfect for generating electricity from waste heat or cooling microelectronics.

DFT-based computational investigations of the structural, electronic, elastic, and magnetic properties of ternary Half-Heusler TiVX (X = Ge, Si, Pb, Sn) compounds

Herein, the full-potential linearized augmented plane wave (FP-LAPW) scheme within the density functional theory (DFT) interface within the simulation code of WIEN2K is employed to investigate the TiVX (X = Ge, Si, Pb, Sn) Half-Heuslers compounds. The incorporated Hubbard U-terms for coulomb's potential in generalized gradient approximation (GGA+U) potential is carried out for the prediction of interested properties. Through our investigations, we found that all of these compounds exhibit semiconductor characteristics in the spin-up configuration. Specifically, we have observed a narrow band gap above the Fermi level, indicating their N-type semiconductor behavior. In contrast to the spin-up configuration, it has been observed that these compounds also possess a narrow band gap below the Fermi level in the spin-down configuration. This finding suggests that these materials exhibit P-type behavior. Due to the varied semiconducting nature at the Fermi levels, these compounds are 100% spin-polarized. Regarding their structural properties, these compounds have been observed to exhibit a higher level of stability, with equilibrium lattice constants falling within the range of 6 Å to 6.5 Å. Magnetic properties reveal that for all these compounds the total magnetic moment is greater than 4 μB, i.e. Mtot > 4 μB, which depicts the strong ferromagnetic behavior. It is observed from the elastic properties that TiVX (X = Ge, Si, Pb, Sn) compounds are ductile, hard, and possess an anisotropic nature. Based on the aforementioned findings for TiVX (X = Ge, Si, Pb, Sn), we have identified promising applications for these compounds in a wide range of semiconducting devices, spintronics, and various other advanced electronic devices.

DFT modeling techniques to understand the potential applicability of novel double perovskite semiconductor Ba2LuNbO6 for sustainable thermoelectrics and optoelectronic perspectives

Searching for novel functional materials represents an important direction in the research and development of renewable energy. Herein, experimentally synthesised Ba2LuNbO6 (BLNO) host double perovskite has been theoretically computed by first principles techniques to understand its several physical properties like electronic-structure, mechanical behaviour, transport along with optical and thermal properties upon the basis of full potential linearized augmented plane wave (FP-LAPW) followed by density functional theory (DFT). First and foremost, the attempt was significant made to relax the molecular crystal structure of BLNO at an experimental lattice constant to evaluate its total ground state and cohesive energy (Ecoh) for descripting its required structural stability. After that, we have overseen its mechanical stability from the computation of second order elastic constants (SOEC's). Later on, the electronic properties of this alloy have been executed within the two potential schemes like Perdew-Burke Generalized gradient approximation (PBE-GGA) and Tran-Blaha modified Becke-Johnson (TB-mBJ) which alternatively certifies the retention of the semiconducting nature respectively. Besides this, the essential use of semi-classical Boltzmann theory within the sophisticated scheme of BoltzTraP has been inducted to explore its transport coefficients. And finally, the optical has been summarised to see the applicability of this particular alloy towards optoelectronic application purposes. Therefore, the overall tendency of this particular alloy can favor their potential multiple applications in sustainable thermoelectrics, optoelectronic features etc.

Hubbard's parameter influence on Ba2GdReO6 properties, a promising ferromagnetic double Pérovskite oxide for thermoelectric applications

In this paper, an exhaustive investigation was carried out on the compound double Perovskite Ba2GdReO6 including its structural, electronic, magnetic and thermoelectric properties. This study is based on the density functional theory (DFT) and more explicitly on the full potential linearized augmented plane wave (FP-LAPW), in the context of different approximations as exchange and correlation potential such as: The generalized gradient approximation (GGA) and its corollary the Becke – Johnson approach modified by Trans-Blaha (TB - mBJ) for a better approximation of the gap, and the GGA + U approach (where U is the Hubbard correction term). After an analysis of the results obtained, it turns out that the double perovskite material Ba2GdReO6 is a ferromagnetic material and has a half-metallic character, moreover, this compound has an integral magnetic moment of 9µB, which is in accordance with the rule of Slater-Pauling. From the study of the thermoelectric properties consisting in plotting curves of different parameters such as: the Seebeck coefficient (S), electrical conductivity per relaxation time (σ/τ), the electronic thermal conductivity per relaxation time ( /τ) and the merit factor (ZT) as a function of temperature, based on the GGA+U approximation, which is most suitable for the study of this compound, it emerges that the double pérovskite Ba2GdReO6 presents thermoelectric performances in medium to high temperature ranges, in view of the high values ​​of the Seebeck coefficient and those of the electrical conductivity as well as a value close to unity for the merit factor, therefore, this compound can be used for thermoelectric applications in this range of temperatures (medium to high).

Electronic, structural and optical properties of rare-earth based TbNiSb half Heusler compound

Half-Heusler (HH) compounds have potential applications in many fields including spintronics and future energy applications. Rare earth based Heusler materials are best suitable for thermoelectric materials. To calculate some physical properties (the electronic, optical-properties) of rare earth (RE) based ternary HH TbNiSb compound, we applied full potential linearized augmented plane wave (FPLAPW) method which is based on Density Functional Theory (DFT). We use the Coulomb corrected generalized gradient approximation (GGA+U) for this study. The calculation of total density of states (DOS) of TbNiSb shows that Ni-3d states dominate in valence band (VB) around -2 eV below fermi energy level (EF) in both spin-up and spin-down configurations, while spin up Tb-5d & spin down Tb- 4f states constitute the conduction band (CB) around 4 eV above the EF. We found a narrow energy gap 0.115 eV is opened showing the semiconducting nature of the TbNiSb compound. Tb –4f states lie around -8 eV below EF and not participate to the DOS near EF. We have also calculated the optical properties like dielectric constant, extinction coefficient, refractive index and reflectivity of TbNiSb compound.

Active Bi layers of lead titanate for optoelectronic applications — computational full potential study

First principles investigation of PbTiO3 in bulk and layer phases has been performed using full potential-linear augmented plane wave method (FP-LAPW) implemented in WIEN2K code, based on the density functional theory (DFT) within the generalized gradient approximation (GGA) to explore the structural, electronic, thermoelectric and optical properties of PbTiO3. Total energy calculations, optimized structure, band structure, density-of-states (DoS), optical, and thermoelectric properties are computed and analyzed. The change in structural and electronic phases are observed. The optical properties of the compound can be studied by evaluating from the optical spectra and the changes in the properties such as complex dielectric function, absorption, energy loss function, refractive index and refractivity are studied. The thermoelectric properties are analyzed from Seebeck coefficient, power factor and thermoelectric figure of merit. The superior phase of PbTiO3 is analyzed from the observation of all the above-mentioned properties for optoelectronic applications.

Investigation of half-metallic properties of full-Heusler alloys of O2BaX (X = Na,K, Rb, and Cs)

Calculations were performed based on first principles and density functional theory using the full-potential linearized augmented plane wave (FPLAPW) to investigate the structural, electronic, and magnetic properties of Heusler compounds of O2BaX (X = Na, K, Rb, and Cs). The results showed that the ground state of four compounds was the AlCu2Mn-type structure in the ferromagnetic state. It was predicted that O2BaX (X = Na, K, Rb, and Cs) compounds were ferromagnetic half-metals in both AlCu2Mn-type and CuHg2Ti-type phases. The origin of the half-metallicity was also studied using electronic density of states (DOSs). These alloys were half-metals in a wide range of lattice constants indicating its resistance against destructive factors of half-metallicity such as temperature and pressure. The total magnetic moments of O2BaX (X = Na, K, Rb, and Cs) compounds were obtained 1 μB per formula unit at the equilibrium lattice parameter, which were in agreement with Slater–Pauling rule Mtot=(12-Ztot)μB. The observed results confirm the suitability of O2BaX (X = Na, K, Rb, and Cs) compounds in spintronics applications.

Theoretical study of structural, electronic, magnetic, optical, thermoelectric and thermodynamic properties of Tb2Rh3Ge

Density Functional Theory (DFT) calculations are performed using full potential linearized augmented plane wave (FP-LAPW) method within GGA and GGA+U formalisms to investigate the structural, thermodynamic, electronic, magnetic, optical, and thermoelectric properties of the Tb2Rh3Ge alloy. From optimization of lattice parameter, the ferromagnetic state is observed as the more stable than paramagnetic state. The compound has a ferromagnetic metallic character. The optical parameters of alloy have been calculated. Through the non-equilibrium Gibbs functions, we have computed the thermal expansion, the heat capacities, coefficient and the Debye temperatures.