Modified Becke-Johnson Exchange Potential Research Articles

Investigating the optoelectronic and thermoelectric nature of IrSbX (X = S, Se, and Te) TMC's semiconductors: By employing the accurate modified Becke-Johnson exchange potential

The Iridium-based transition metal chalcogenides display significant results in terms of their optoelectronic and thermoelectric properties are investigated using the accurate Trans-Blaha modified Becke–Johnson potential under the framework of the density functional theory. The stable lattice constant was used to calculate the electronic band structures and density of states. Our calculated results show an indirect bandgap nature because conduction band minima and valance band maxima do not co-exist at the same Г-point symmetry. An increase in the bandgap value i.e., (IrSbS) > (IrSbSe) > (IrSbTe) can be attributed due to a shift linked with conduction bands near the Fermi energy level. The total and partial density of states for the three TMC's were computed, compared, and discussed in detail at different energy ranges. The frequency-dependent linear optical parameters such as the complex dielectric function absorption coefficient, extinction coefficient, reflectivity, refractive index, and the energy loss function are calculated and discussed. These computed results confirm that our studied materials are the most promising materials for optical devices that work in the infrared and visible regions of the solar spectrum. Additionally, the thermoelectric transport parameters like the Seebeck coefficient, thermal conductivity, specific heat capacity, the power factor, and the figure of merit were also computed by using the BoltzTrap code. The computed high specific heat capacity along with power factor value for IrSbTe as compared to the other two materials elucidate and confirm the material to be more efficient at generating or extracting heat energy.

DFT Investigation of the Structual and Optoelectronic Properties of Alkali Metal Hydrides MH (M=Li, Na)

This paper presents ab initio calculations within the Density Functional Theory (DFT) for the structural and optoelectronic properties of the alkali metal hydrides LiH and NaH in rocksalt structure (B1). This study used the Generalized Gradient Approximation (GGA) of Wu-Cohen to consider the electronic exchange and correlation interactions. In addition, the Tran-Blaha modified Becke-Johnson exchange potential was used with the GGA approach (GGA-TBmBJ) to calculate the band structure with high accuracy. The structural properties, namely the lattice parameter, the bulk modulus, and the pressure derivative of the bulk modulus were determined and found to be generally in good agreement with other research findings. Furthermore, the energy band gaps, the Density Of States (DOS), the static and high-frequency dielectric constant, along the refractive index were addressed and analyzed. These results could be useful for hydrogen storage purposes.

Optical and thermal properties of the half-Heusler VFeSb and NbFeSb alloys

In this work, we used the First-principles method Fplapw based on density functional theory (DFT) to study the thermal and optical properties of Half-Heusler compounds VFeSb and NbFeSb. These materials are characterized with a small and narrow band gap semiconductors close to the fermi level; following the electron number and other structural properties of these materials have a high performance thermoelectric .In our calculations, we will use the structural and electronic properties for our materials already calculated in previous publications. The modified Becke–Johnson exchange potential (mBJ)-LDA approach was also used. Optical properties such as complex dielectric function, refractive index, reflectivity, energy loss function for incident photon energy up to 30eV have been predicted. We also analyze the influence of the pressure and temperature on the primitive cell volume, heat capacity, volume expansion coefficient, and Debye temperature of the Half-Heusler compounds.

Electronic and optical properties of CsGeX[formula omitted]M (X ,M = Br, Cl, I) perovskites for solar cell applications: First-principles study using PBE and TB-mBJ potentials

The effect of mixed halogen composition on the structural, electronic, and optical properties of CsGeX2M (X, M=Cl, Br, I) has been studied using density functional theory, generalized gradient approximation, and modified Becke–Johnson exchange potential (TB-mBJ). The electronic properties show that all structures are direct semiconductors with wide band gaps between 1.251 eV and 1.655 eV. In addition, the band gap values of these materials are tuned by decreasing the number of chlorine or bromine atoms. PDOS analysis of CsGeX2M compounds shows that the Cs atom has negligible effects on the electronic bands of these perovskites. The major contribution to the electronic bands of these compounds close to Ef comes from the Ge orbitals and I, Br, and Cl . Optical properties show that these materials have good absorption capacity. The photon absorption coefficient along the z-axis in the visible light region is between 40 × 104 cm−1 and 65 × 104 cm−1, thanks to their narrow band gap. Furthermore, the real ɛ1 and imaginary ɛ2 parts of their dielectric functions show that CsGeBr2I, CsGeBr2Cl, CsGeCl2I, and CsGeCl2Br also possess a high ability to retain the energy they absorb.

Insight into the exemplary structural, elastic, electronic and optical nature of GaBeCl3 and InBeCl3: a DFT study.

In the scheme of density functional theory (DFT), Structural, elastic, electronic, and optical properties calculations of GaBeCl3 and InBeCl3 are carried out using Tran–Blaha modified Becke–Johnson exchange potential approximation (TB-mBJ) installed in Wein2k software. Structurally the compounds of interest are found to be stable. Both compounds possess elastic stability, anisotropy, and ductility determined by the elastic studies. The electronic-band structure analysis shows the semiconductor nature of GaBeCl3 and InBeCl3 compounds with indirect band gaps of ∼3.08 eV for GaBeCl3 and ∼2.04 eV for InBeCl3 along with the symmetrical points from (X–Γ). The calculated total density of states (TDOS) and partial density of states (PDOS) of these compounds reveal that for the GaBeCl3 compound, the contribution of Ga (4p) and Cl (3p) orbital states in the valence, as well as the conduction band, is dominant. While for InBeCl3, the contribution of Cl (3p) states as well as In (5s) is large in the valence band and in that of Cl (3p-states) states in the conduction band. The type of chemical bonding is found to be ionic in both compounds. The optical properties i.e., the real (ε1(ω)) and imaginary (ε2(ω)) parts of dielectric function, refractive index n(ω), optical reflectivity R(ω), optical conductivity σ(ω), absorption coefficient α(ω), energy loss L(ω) and electron extinction coefficient k(ω) are also discussed in terms of optical spectra. It is reported that n(ω) and k(ω) exhibit the same characteristics as ε1(ω) and ε2(ω) respectively. Efficient application of these materials can be seen in semiconducting industries and many modern electronic devices.

Theoretical and experimental study of effects of Co2+ doping on structural and electronic properties of ZnO

In this study, we theoretically investigated the electronic structure of Zn1-xCoxO using different approaches for the exchange-correlation potential comprising GGA with the on-site Coulomb correlation interaction U to the Zn d orbital (GGA + UZn), GGA with modified Becke–Johnson exchange potential (GGA + mBJ), and (GGA + mBJ + UZn). To support the theoretical results, a Co2+-doped ZnO sample was obtained experimentally by using the microwave–hydrothermal method. Changes in the structural, vibrational, electronic, and magnetic properties induced by the insertion of the Co2+ impurities in the ZnO lattice were determined based on first principles calculations. The theoretical results showed that the 3d orbitals derived from Co2+ appear in the deep region of the band gap. These orbitals are responsible for the magnetic behavior of cobalt doped materials. The energy levels introduced by the Co2+ dopant ions reduced the theoretical band gap value, which was also observed experimentally. The addition of Co2+ ions weakened the Raman mode E2H intensity, which was attributed to the increasing distortion induced by doping. Photoluminescence spectroscopy results indicated a reduction in the visible emission region after adding Co2+ ions, thereby indicating the formation of alternative pathways for the recombination process.

Semiconducting phase of hafnium dioxide under high pressure: a theoretical study by quasi-particle GW calculations

The phase stability of the hafnium dioxide compounds HfO2, a novel material with a wide range of application due to its versatility and biocompatibility, is predicted to be achievable by using evolutionary technique, based on first-principles calculations. Herein, the candidate structure of HfO2 is revealed to adopt a tetragonal structure under high-pressure phase with P4/nmm space group. This evidently confirms the stability of the HfO2 structures, since the decomposition into the component elements under pressure does not occur until the pressure is at least 200 GPa. Moreover, phonon calculations can confirm that the P4/nmm structure is dynamically stable. The P4/nmm structure is mainly attributed to the semiconducting property within using the Perdew–Burke–Ernzerhof, the modified Becke-Johnson exchange potential in combination with the generalized gradient approximations, and the quasi-particle GW approximation, respectively. Our calculation manifests that the P4/nmm structure is likely to be metal above 200 GPa, arising particularly from GW approximation. The remarkable results of this work provide more understanding of the high-pressure structure for designing metal-oxide-based semiconducting materials.

Density functional theory study of structural, electronic and optical properties of cobalt-doped BaSnO3

The physical properties of functional oxides can be fine-tuned by an appropriate dopant in the A and B sites of the perovskite lattice structure. In this study, cobalt (Co) was used as a dopant to investigate its influence on the structural, electronic, and optical properties of BaSnO3 using density functional theory (DFT) within WIEN2K-code based on the generalized gradient approximation (GGA) and the modified Becke-Johnson exchange potential (mBJ). Calculations were performed for BaSn1-xCoxO3 oxide with x = 0, 12.5, 25, 37.5 and 50%. Analyses of the studied materials have revealed that the lattice parameter has linearly decreased from 4.171 Å (x = 0%) to 4.069 Å (x = 50%) upon increasing Co-doping concentration. Pure BaSnO3 has an indirect energy bandgap (R–Γ) of 2.6 eV, while the valence band maximum (VBM) and the conduction band minimum (CBM) were both located in the Γ point of the Brillouin zone implying a direct energy bandgap for the Co-doped BaSnO3. Additionally, the optical energy bandgap was reduced by 46% for x = 50%. Moreover, the absorption coefficient has increased from around 1 × 105 cm−1 (x = 0%) to a maximum of about 6 × 105 cm−1 in the UV band and 2.5 × 105 cm−1 at the beginning of the visible band upon Co-doping (x = 50%). The present study, therefore, shows that Co-doped BaSnO3 is a very interesting material for the performance enhancement of oxides dedicated to photovoltaic and optoelectronic devices.

Synthesis and characterization of new indium gallium selenides of the InSe-GaSe system

The new solid solution phases crystallized in the hexagonal and tetragonal system were revealed in the GaSe-InSe system, and a new orthorhombic phase with a new type of structural blocks has been proposed. The structural features of the In1-xGaxSe solid solutions (where 0 ​≤ ​x ​≤ ​1) were studied using X-Ray Diffraction (XRD), Differential Thermal Analysis (DTA), and Raman spectroscopy. The chemical interaction between Ga and In atoms in the hexagonal In1-xGaxSe phases was identified. The reversible phase transition from hexagonal to the tetragonal structure was found to occur in the In0.7Ga0.3Te phase. Using the Density Functional Theory (DFT) method, the electronic, optical, and vibrational properties for the Pnnm orthorhombic InGaSe2 phase were studied. Modified Becke-Johnson exchange potential and generalized gradient approximations (mBJ-GGA) were used to calculate the electronic band structure, dielectric function, and density of states (DOS) of InGaSe2, which solve the band-gap problem found within GGA approach. The InGaSe2 stoichiometric phase was found to be a direct band-gap semiconductor and the band gap of this compound can be tuned via the different stacking sequences of InSe/GaSe layers. The optical absorption edges which are observed in the visible light region make this compound promising material for photovoltaic applications. The calculated phonon spectra of the InGaSe2 revealed that the frequencies of the optic modes are close to frequencies of acoustic modes, which carry the heat flow, and in this case, the acoustic modes will be strongly scattered by low-frequency optic modes. The latter event may lead to a low lattice thermal conductivity that is important for thermoelectric applications. The phonon dispersion of this compound shows no imaginary modes, suggesting that it is dynamically stable.

Effects of biaxial strain and local constant potential on electronic structure of monolayer SnSe

In this work, we use the modified Becke-Johnson exchange potential (mBJ) with the spin-orbit coupling effect (SOC) to study effects of biaxial strain and local constant potential on electronic structure of monolayer SnSe. Our results show the fundamental band gap size can be tuned via biaxial strain. Compressive strain (tensile strain) can narrow (enlarge) band gap and the compressive strain causes the transition from quasi-direct to indirect band gap. Moreover, by adding constant potential (CP) to atomic spheres we explore the effects on electronic and crystal structures. The results demonstrate that positive and negative CPs can narrow and enlarge band gap, respectively. At CP of 0.9 Ry, semiconductor-metal transition appears, and interestingly a new type of nearly linear dispersions occur at band edge. Our work is good for inspiring more experimental work and further theoretical research.

Bandgap bowing parameters of III-nitrides semiconductors alloys

We report on a theoretical investigation of energy band gaps of III-nitrides, InN, GaN, AlN and their alloys, InxGa1-xN, InxAl1-xN and AlxGa1-xN. Our theoretical framework is based on a DFT full-potential linearized augmented plane wave method within both GGA and LDA exchange-correlation functional. Tran Blaha modified Becke-Johnson exchange potential was also invoked to accurately provide band gaps. We find strong nonlinear compositional dependence of In-containing alloys band gaps, in contrast to AlxGa1-xN which is nonlinear compositional dependence of Al-containing alloys band gaps is smaller. The reported bowing parameters for both functionals are; InxAl1-xN ̴ 4.5 eV, InxGa1-xN ̴ 1.8 eV while; AlxGa1-xN ̴ 0.8 eV is weaker. Our findings, in particular for the LDA, are in close agreement to the major experimental and theoretical data reported so far.

Theoretical investigations of structural, mechanical, electronic and optical properties of NaScSi alloy

Ab initio density functional theory is employed to investigate the structural, elastic, electronic and optical properties of the half-Heusler NaScSi alloy. The lattice constants are very near to the available theoretical data. In addition, besides the GGA approximation, the modified Becke–Johnson exchange potential is also used to improve the direct X→X band gap value. Furthermore, the elastic constants and related elastic moduli confirm its stability and brittle behaviour in the type I structure. The influence of pressure on Cij constants, bulk modulus B, Cauchy pressure, Poisson ratio ν, shear modulus, B/G ratio and anisotropy factor A are analysed. Additionally, the strong absorption is extended between the visible domain and that of the ultraviolet is predicted.

Toward accurate electronic, optical, and vibrational properties of hexagonal Si, Ge, and Si1−xGex alloys from first-principle simulations

A new hexagonal phase of Si1−xGex alloys have been successfully synthesized through efforts in recent reports. Utilizing the combined first-principle calculations and special quasi-random model, we precisely investigated the structural, electronic, optical, and vibrational properties of hexagonal Si and Ge and disordered hexagonal Si1−xGex random alloys. We found a large negative deviation between the calculated lattice constants within the revised Perdew–Burke–Ernzerhof for solids functional and the linear fitting results. The electronic structures obtained by using the Tran–Blaha modified Becke–Johnson exchange potential confirm that hexagonal Si1−xGex (x > 0.625) alloys present direct bandgaps. Through solving the Bethe–Salpeter equation, the linear optical spectra of hexagonal Si and Ge are demonstrated. We reveal that the peaks of complex dielectric functions are redshifted with the addition of Ge atoms. Also, the real and imaginary parts exhibit strong anisotropy, which makes hexagonal Si1−xGex alloys potentially useful as nonlinear crystals. The transition is allowed in the infrared region for the hexagonal Si1−xGex (x > 0.625) alloys, and the linear optical spectra can be continuously tuned over a wide range of frequency with Ge addition in the infrared region. Furthermore, density-functional perturbation theory calculations were carried out to predict the off-resonance Raman activity. The results suggest that the vibrational modes of the Si–Si bond exhibit a strong dependency on the compositions, which provides a useful way to identify the most probable atomic configurations of hexagonal Si1–xGex alloys in future experiments.

Electronic and optical properties of vacancy ordered double perovskites A2BX6 (A\u2009=\u2009Rb, Cs; B\u2009=\u2009Sn, Pd, Pt; and X\u2009=\u2009Cl, Br, I): a first principles study

The highly successful PBE functional and the modified Becke–Johnson exchange potential were used to calculate the structural, electronic, and optical properties of the vacancy-ordered double perovskites A2BX6 (A = Rb, Cs; B = Sn, Pd, Pt; X = Cl, Br, and I) using the density functional theory, a first principles approach. The convex hull approach was used to check the thermodynamic stability of the compounds. The calculated parameters (lattice constants, band gap, and bond lengths) are in tune with the available experimental and theoretical results. The compounds, Rb2PdBr6 and Cs2PtI6, exhibit band gaps within the optimal range of 0.9–1.6 eV, required for the single-junction photovoltaic applications. The photovoltaic efficiency of the studied materials was assessed using the spectroscopic-limited-maximum-efficiency (SLME) metric as well as the optical properties. The ideal band gap, high dielectric constants, and optimum light absorption of these perovskites make them suitable for high performance single and multi-junction perovskite solar cells.

Physical properties of Mn- and Fe-doped CaS: A DFT insights

In the present paper, we investigate the structural, electronic magnetic and elastic properties of ordered dilute ferromagnetic semiconductors Ca0.75Mn0.25S and Ca0.75Fe0.25S using the full-potential linearized augmented plane-wave (FP-LAPW) method. We adopt the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA), GGA-PBE + U and the modified Becke-Johnson exchange potential for the exchange-correlation energy and potential. The spin-polarized electronic band structures and density of states of Ca0.75Fe0.25S calculated by GGA-PBE, mBJ-GGA-PBE and GGA-PBE + U show that the minority spin channel has metallic nature and the majority spin channel has a half-metallic gap of 0.74,0.78 and 0.54 eV, respectively. For Ca0.75Mn0.25S the band structures calculated within GGA-PBE and mBJ-GGA-PBE shows a half-metallic behavior, whereas when we use the GGA-PBE + U, we see that this compound is semiconductor with magnetic moment of 5 μB per formula unit. Moreover, the elastic constants, bulk modulus, shear modulus, and universal elastic anisotropy are calculated, which have not been measured yet. Analysis of elastic constants demonstrated that both Ca0.75Mn0.25S and Ca0.75Fe0.25S are mechanically stable.

Theoretical Investigation of Structural, Electronic Properties and Half-Metallic Ferromagnetism in Ca1−xTixS ternary alloys

In this research paper, we investigated the structural, electronic, and magnetic features of titanium atom substituting calciumatom in rock salt structure of CaS to explore the new dilute magnetic semiconductor compounds. The calculations are carried out using the full potential linearized augmented plane wave (FP-LAPW) method based on spin-polarized density functional theory, implemented in WIEN2k code. The generalized gradient approximation and Tran-Balaha modified Becke-Johnson exchange potential. The stability of Ti doped CaS in ferromagnetic state is provided by the total energy released from the optimized structures and defect formation energies. The classical model of Heisenberg is employed to estimate Curie temperature of these compounds. It is found that the room temperature ferromagnetism is achieved at low concentrations. The studied materials exhibit half metallic ferromagnetic demeanor. The half metallic gaps (GHM) are the extremely significant factors to consider for spintronic applications. The insertion of impurity significantly decreased the value of GHM due the broadening of 3d Ti states in the gap of the minority spin. Furthermore, to evaluate the effects of the exchange splitting process, the pd exchange splitting and the exchange constants are predicted.

Investigation of the photovoltaic properties of BaHf1-xZrxS3 ([formula omitted]) chalcogenide perovskites using first principles calculations

Electronic, optical, and photovoltaic properties of BaHf1-xZrxS3 (x = 0.00, 0.25, 0.50, 0.75, and 1.00) alloys were evaluated using first principles calculations via the density functional theory. The exchange-correlation potential is treated with generalized gradient approximation. Additionally, the Tran–Blaha modified Becke–Johnson exchange potential is employed, because it gives very accurate results of the band gap in solids. The band structure calculations reveal that these compounds exhibit a semiconductor behavior with a small band gap (Eg < 2 eV). To investigate the optical transitions in these compounds, the real and imaginary parts of the dielectric function are examined. The coefficient absorption (α) is calculated and discussed as well. We found a remarkable α exceeding 105 cm−1 near Eg, which is suitable for the absorption of visible light. To exploit the high photo-absorptivity and evaluate the photovoltaic performance of these alloys, the power conversion efficiency is computed using the spectroscopic limited maximum efficiency method. Our predicted alloys have the characteristics required for photovoltaic applications with a maximum photovoltaic efficiency (η) between 22.22% and 30.09% for thickness L = 500 nm. Particularly, BaHf0.75Zr0·25S3 reveals a performance comparable to that of the best-known photovoltaic materials such as CH3NH3PbI3.

Optoelectronic and thermoelectrical and mechanical properties of CdLu2X4 (X = S, Se) using first-principles calculations for energy harvesting applications

First-principles study of spinel compounds CdLu2X4 (X = S, Se) has been carried out using density functional theory based Wien2k code. Lattice parameters are consistent with the experimental data. Born's stability criteria confirm the mechanical stability, while the Poisson coefficient (ν > 0.26) and the Pugh ratio (B0/G > 1.75) certifies the ductile nature of the compounds. Tran and Blah modified Becke-Johnson exchange potential was employed, which gives accurate values of direct bandgap 2.08/1.44 eV for CdLu2S4/Se4. The maximum absorption of photon energy in the visible to the ultraviolet region is found. The high absorption in ultraviolet and visible regions makes them good candidates for solar cells and energy storage devices. Thermoelectric properties are studied using BoltzTrap code in terms of electrical and thermal conductivity, Seebeck coefficient, power factor, and figure of merit.

Band structure of topological insulator Li(Na)AuS

Half-Heusler semiconductors exhibit similar properties: the differences among their properties lie only in the fact that in ternary compositions the zinc-blende binary substructure does not provide the required 18 electrons, but this is improved by adding an extra transition metal, which restores the electronic balance. Half-Heusler ternary compound with 18 valence electrons under an appropriate uniaxial strain is a topological insulating phase. Most importantly, it is proposed that in the half-Heusler family, the topological insulator should allow the incorporating of superconductivity and magnetism. Using the first-principle full-potential linearized augmented wave method we study the band structure of a series of Li(Na)AuS topological insulators. The electronic and magnetic properties of Heusler alloys are investigated by the WIEN2k package. The exchange-correlations are treated within the generalized gradient approximation of PerdeweBurke and Ernzerhof (GGA), the local spin density approximation (LSDA), by using the modified Becke-Johnson exchange potential and the correlation potential of the local-density approximation (MBJ). Spin-orbit coupling is treated by means of the second variational procedure with the scalar-relativistic calculation as basis. We first determine the equilibrium lattice constants by calculating the total energy. The theoretical lattice constant of LiAuS full-potential GGA is 6.02 Å, which is somewhat greater than the result of pseudopotential(5.99 Å). The calculated equilibrium lattice parameter is 5.86 Å for LSDA. Most of the half-Heusler compounds have band inversion, and open the nature band gaps, but the gap of MBJ is not very good. Smaller uniaxial stress damages the cubic structure and also such a natural band gap of topological insulators. By applying uniaxial tensile stress until the equilibrium position is reached in all directions of the structure, the system band gap value is about 0.2 eV, which is consistent with the result obtained from the band gap of cubic structure equilibrium position. When uniaxial tensile stress is 41%, the system turns into a tetragonal structure, the equilibrium lattice constant is &lt;i&gt;a &lt;/i&gt;= 5.2477 Å and &lt;i&gt;c&lt;/i&gt;/&lt;i&gt;a&lt;/i&gt; = 1.41. We use the method of substitution of homologous elements to ensure the properties of topological insulator of materials without changing the cubic structure, and open the bandgap of materials under the equilibrium lattice constant of the system, thereby improving the feasibility of experimental synthesis of topological insulator materials. Our results for the doping suggest that epitaxial strain encountered during experiment can result in electronic topological transition. We hope that the results presented here conduce to further experimental investigation of the electronic topological transition in half-Heusler compounds.

DFT study with different exchange-correlation potentials of physical properties of the new synthesized alkali-metal based Heusler alloy

The aim purpose of this work is to investigate the various physical properties of the new synthesized alkali-metal based Heusler alloy Li2CoSb using the density functional theory. The results showed that the compound has ferromagnetic ground state and is mechanically stable against any small deformations. We performed calculations for different exchange-correlation potentials to obtain the magneto-electronic properties. The generalized gradient approximation (GGA) findings showed a metallic electronic nature with a weak magnetic moment. However, calculations by the modified Becke–Johnson exchange potential combined with GGA correlation (mBJ-GGA) indicated an increase in the magnetic moment but the alloy remains with a metallic character. To respect the strong electron correlation effect for the localized d states in the calculations, the mBJ-GGA + U scheme was used. The Half-metallic ferromagnetism behavior with integer total magnetic moment was found. The half-metallic property is preserved at a range 2–5 eV of Hubbard U parameter. The thermoelectric properties were calculated and divulged that the compound studied exhibit a high figure of merit, large Seebeck coefficient, and low thermal conductivity. Hence, the Li2CoSb is a good thermoelectric compound. The thermal and pressure effect on the isochoric and isobaric heat capacity and Debye temperature were studied using the quasiharmonic approximation. It is important to emphasis that all the investigated properties have not been studied yet for the present Li-based Heusler compound. Therefore, the present work can be considered as a first report.