Wu-Cohen Generalized Gradient Approximation Research Articles

DFT study of the half‐metallic variant perovskites A2OsX6 (A = Rb/Cs; X = Cl/Br) for spintronic and thermoelectric applications

AbstractWe present our results of the spin‐polarized calculations on the structural, magneto‐electronic, thermodynamic, and thermoelectric properties of vacancy‐ordered double perovskites A2OsX6 (A = Rb/Cs; X = Cl/Br). We utilized the Wu‐Cohen generalized gradient approximation (Wu‐GGA) and the mBJ scheme to determine a more reliable electronic structure. The compounds exhibit negative formation energy, suitable tolerance factor, and a stable phonon spectrum, indicating their stability. The compounds show half‐metallicity, acting as semiconductors with direct band gaps between 2 and 3 eV in the spin‐up orientation while metallic in the spin‐down. Each compound shows a total spin magnetic moment of 2.00 μB per formula unit, with Os‐t2g states contributing the most (~1.5 μB). The computed thermoelectric coefficient indicates the usability of these compounds across a wide temperature range (200–800 K) with high electrical conductivity and low electronic thermal conductivity. The compounds exhibit high Seebeck coefficient and figure of merit (ZT), making them suitable for thermoelectric applications. With ferromagnetic and half‐metallic characteristics, these compounds could be promising candidates for spintronics, thermoelectronic, and data storage applications.

Exploring optoelectronic and photocatalytic properties of X2AgBiY6 (X = NH4, PH4, AsH4, SbH4 and Y = Cl, Br): a DFT study.

Ab initio calculations have been used to investigate lead-free double-perovskites (DPs) X2AgBiY6 (X = NH4, PH4, AsH4, SbH4 and Y = Cl, Br) for solar-cell-based energy sources. The most recent and improved Becke-Johnson potential (TB-mBJ) has been proposed for the computation of optoelectronic properties. Theoretical and calculated values of the lattice constants obtained by applying the Wu-Cohen generalized gradient approximation (WC-GGA) were found to be in good agreement. The computed bandgap values of (NH4)2AgBiBr6 (1.574 eV) and (SbH4)2AgBiBr6 (1.440 eV) revealed their indirect character, demonstrating that they are suitable contenders for visible light solar-cell (SC) technology. Properties like the refractive index, light absorption, reflection, and dielectric constant are all explained in terms of the optical ranges. Within the wavelength range of 620-310 nm, the maximum absorption band has been identified. Additionally, we discover that all chemicals investigated herein have photocatalytic capabilities that can be used to efficiently produce hydrogen at cheap cost using solar water splitting by photocatalysts. In addition, the stability of the compounds was examined using the calculation of mechanical properties.

Physical properties of magnesium fluoride: FPLAPW Approach

ABSTRACT MgF2 is a compound that is transparent to the full spectrum from UV to IR and is a good candidate for UV applications. Structural, optical, electronic and elastic properties of MgF2 compounds in the three phases in which our materials may crystallize have been studied using the linearized full potential self-consistent plane wave (FLAPW) method with Wu-Cohen generalized gradient approximation (WC-GGA) and modified Becke–Johnson potentials. The most remarkable is the similarity between the properties of the three phases at all levels (gaps, optical constants). A comparison of our outcomes with the literature indicates great agreement.

Analysis of phase stability, elastic, electronic, thermal, and optical properties of Sc1-xYxN via ab initio methods.

Understanding the physical properties of a material is crucial to know its applicability for practical applications. In this study, we investigate the phase stability, elastic, electronic, thermal, and optical properties of the ternary alloying of the scandium and yttrium nitrides (Sc1-xYxN) for different compositions. To do so, we apply a "density functional theory (DFT)" based scheme of calculations named as "full potential (FP) linearized (L) augmented plane wave plus local orbitals (APW + lo) method" realized in the WIEN2k computational package. At first, the phase stability of the investigated compositions of the mentioned alloy is determined. The analysis of our calculations shows that Sc1-xYxN alloy is stable in rock salt crystal structure for all investigated compositions. Next to that, the elastic properties of the rock-salt phase of the studied ternary alloy Sc1-xYxN at all above said compositions were done at the level of "Wu-Cohen generalized gradient approximation (Wu-GGA)" within DFT. However, Trans-Blaha (TB) approximation of the "modified Becke-Johson (mBJ)" potential is also used in combination with Wu-GGA where the thermal properties are calculated at the level of the "quasi-harmonic Debye model." The obtained results for the absorption coefficients, and optical bandgap, represent that the title alloy may be a suitable candidate for the applications in optoelectronic devices.

First principles study of the structural, electronic, optical and thermal properties of chalcopyrite semiconductor LiAlTe-=SUB=-2-=/SUB=-

The structural, electronic, optical and thermal properties of chalcopyrite LiAlTe2 are studied using the full potential linearized augmented plane wave (FP-LAPW) method framed within density functional theory (DFT). The Wu-Cohen generalized gradient approximation (WC-GGA) was used as exchange-correlation potential to calculate the structural properties. Furthermore, the Tran and Blaha modified Becke-Johnson (mBJ) functional was also employed to compute the electronic and optical properties in order to get best values. The structural parameters at equilibrium are in good agreement with previous experimental and theoretical calculations. The band structures and density of states are calculated and it is found that LiAlTe2 compound is a direct band gap (-) semiconductor. In addition, the optical properties such as dielectric function, refractive index, reflectivity and absorption coefficient are calculated for photon energies up to 25 eV. This study on the optical properties has also been enriched by the introduction of the analysis of birefringence and anisotropy for this material. The calculated values of all parameters are compared with the available theoretical data where a reasonable agreement has been obtained. The study of the material properties at high temperatures and pressures is very important to understand the behavior of a material in severe conditions, so the temperature and pressure dependencies of unit cell volume, bulk modulus, Debye temperature and specific heat capacities are obtained at different temperatures (0-1000 K) and pressures (0-8 GPa) using the quasi-harmonic Debye model. To our knowledge this is the first theoretical prediction of the thermal properties for LiAlTe2 compound and still awaits experimental confirmations. We have included the spin-orbit interaction (SOI) in our calculations which is known to have significant influence on the electronic and optical properties when heavy elements are present. A weak effect is observed for the studied compound. Keywords: DFT, Wien2k, Chalcopyrite, band gap, dielectric function, thermal properties.

Structural, Electronic and Magnetic Properties of CaSe Doped with 3d (V, Cr and Mn)

We report first-principles investigation on structural, electronic and magnetic properties of 3d transition metal element-doped rock-salt calcium selenide Ca[Formula: see text]TMxSe (TM = V, Cr and Mn) at concentrations [Formula: see text] = 0.0625, 0.125 and 0.25. We performed the calculations in the framework of the density functional theory (DFT) using the full-potential linearized augmented plane waves plus local orbitals (FP-LAPW+lo) method within the Wu–Cohen generalized gradient approximation (WC-GGA) for the structural optimization and the Tran–Blaha modified Becke–Johnson (TBmBJ) potential for the electronic and the magnetic properties. The computed spin-polarized band structures and densities of states show that Ca[Formula: see text]CrxSe compounds at all studied concentrations are half-metallic ferromagnets with a complete spin polarization of 100% at Fermi-level while the Ca[Formula: see text]VxSe and Ca[Formula: see text]MnxSe are ferromagnetic semiconductors. The total magnetic moments for Ca[Formula: see text]VxSe, Ca[Formula: see text]CrxSe, and Ca[Formula: see text]MnxSe show the integer values of 3[Formula: see text][Formula: see text], 4[Formula: see text][Formula: see text], and 5[Formula: see text][Formula: see text], respectively, with a major contribution of transition metal elements (TM) in the total magnetization. Also, we reported the calculated exchange constants [Formula: see text] and [Formula: see text] and the band edge spin splitting of the valence ([Formula: see text]) and conduction ([Formula: see text]) bands. The ferromagnetism of these compounds is due to the super-exchange and the double-exchange mechanisms in addition to the strong p–d exchange interaction. Therefore, the predicted results indicate that the diluted Ca[Formula: see text]TMxSe (TM = V, Cr, Mn) compounds are suitable candidates for a possible application in the field of spintronic technology.

First principles study of the structural, elastic, electronic and optical properties of the ternary alloys Ca0.75Zn0.25S and Ca0.75Zn0.25Se

In this paper we present and discus the structural, elastic, electronic and optical properties of the new ternary alloys Ca0.75Zn0.25S and Ca0.75Zn0.25Se in NaCl (B1) structure using the full potential-linearized augmented plane wave (FP-LAPW) method which is based on the density functional theory (DFT). To perform the structural and elastic calculations, we have used the Wu-Cohen generalized gradient approximation (WC-GGA) as exchange-correlation potential while for the electronic and optical properties, Tran-Blaha modified Becke-Johnson(TB-mBJ) scheme is employed. The study is focused on the variation of a number of properties of binary compounds CaS and CaSe when they are doped with 25% of zinc (Zn). For binary compounds, a good agreement is obtained for most of the properties calculated in this work and those measured experimentally. This study is the first prediction of the structural, elastic electronic and optical properties of ternary alloys Ca0.75Zn0.25S and Ca0.75Zn0.25Se. Both these ternary alloys are mechanically stable and present a semiconducting behavior with a direct band gap contrary to the parent binary compounds CaS and CaSe which have an indirect band gap. Therefore, fast and efficient optoelectronic devices might be manufactured by these new ternary alloys.

Study of the chromium doping effect in boron phosphide semiconductors

According to the firs-principles theory-based spin-density functional calculations within the framework of Wu–Cohen generalized gradient approximation (WC-GGA), we examine the structural and electronic properties of ternary alloys of zinc-blende boron phosphide doped with chromium. We compare the materials with aluminum phosphide that exhibits half-metallic properties at various concentrations. The curves of total and partial densities of states and the band structures show that [Formula: see text][Formula: see text]P are purely metallic and can be possible candidates for use in light emitting diodes (LEDs). These compounds are not polarized on spins; the main cause is the nature of chemical bond located between the boron cations and the phosphorus anion, whereas the ternary materials of [Formula: see text][Formula: see text]P all have various uses in spintronic science according to many studies because of their half-metallicity behavior.

Metallic Ferromagnetic Property of Mn-Doped BP Semiconductors

The doping of boron phosphide (BP) with manganese as magnetic impurity at different concentrations provides metallic ferromagnetic materials B[Formula: see text]MnxP at ([Formula: see text], 0.125, 0.0625). Their structural and electronic properties are calculated by the first-principle spin-density functional theory (DFT) within the framework of the Wu–Cohen generalized gradient approximation (WC-GGA). The DMSs BP originated from doping manganese contributed in SP3 hybridization of tetrahedral crystal field caused by the surrounding of four phosphorus anions. These compounds are not half-metallic but exhibit a poorly metallic ferromagnetic nature, the cause is due to the highly covalent chemical bond of BP. The B[Formula: see text]MnxP are metallic ferromagnetic materials and are not to be intended for spintronic industry.

Structural and Electromechanical Properties of Sr-Substituted Barium Titanate (BST) as Potential Material for High Performance Electroacoustic Devices

First-principles density functional calculations have been performed to study the electromechanical properties, i.e., elastic, dielectric, piezoelectric, and coupling factors, as well as the crystal structure for Ba1―xSrxTiO3 (BST) with 0≤ x ≤1 in the paraelectric and ferroelectric crystallographic phases. The equilibrium ground state structural parameters are calculated using the new Wu–Cohen Generalized Gradient Approximation (GGA―WC) in excellent agreement with the experimental data. The lattice stabilities in Ba1―xSrxTiO3 crystals are analysed from the doped formation energy and phonon dispersions. The mechanical quantities, such as the elastic constants (C11, C12, C44, C13, C33 and C66), mechanical moduli (Young modulus Y, Shear modulus G, Compressibility B), Poisson’s ratio and elastic anisotropy are investigated using the GGA―WC and GGA―PBEsol exchange functionals. The mechanical moduli (B, G and Y) are found to increase by increasing Sr content leads to enhance stiffness and hardness of BST systems. We find that both the para- and ferroelectric phases of all considered Ba1―xSrxTiO3 are elastically stable. The 3D surface anisotropy visualizations show that BST is a pure isotropic material at x∼ 0.5. It was found that Debye temperature (ΘD), milting temperature (TM) and acoustic wave velocities increase as the Sr content increases. The ferroelectric Ba0.75Sr0.25TiO3 (BST) exhibited high piezoelectric coefficients [d15 = 121.4 pC/N, d31= -20.5 pC/N, d33 = 89.3 pC/N], and large dielectric tensors [ε11 = 517.2, ε33 = 31.3], compared to pure BaTiO3 [d15 = 74.2 pC/N, d31= -14.1 pC/N, d33 = 65.0 pC/N; ε11 = 334.7, ε33 = 22.6]. Enhancement in electromechanical coupling factor and bulk acoustic velocity of ferroelectric BST is achieved when the Sr content is added. Ba1―xSrxTiO3 (BST) are extremely interest candidates to be used for the development of high performance electroacoustic devices such as acoustic sensors and resonators.

A combined density functional (PBE, WC and Tb-mBJ) study about the optoelectronic properties of copper-rich ternary chalcogenide materials

Here, we thoroughly studied the ground state structural, electronic and optical properties of high crystalline type cubic ACu3Se4 (A = Ta, Nb and V) ternary chalcogenide materials. The the FP-LAPW method within the framework of density functional theory is employed. The electronic structure calculations are treated with highly accurate modified-Becke-Johnson potential to yield the exact band gap values along with the use of Perdew-Burke-Ernzerhof and Wu-Cohen generalized gradient approximation approach for the corresponding optical properties. The band structures and density of states for the three materials are compared and discussed in detail. The complex optical dielectric function’s and the related optical parameters like the absorption coefficient, reflectivity, energy loss function refractive indices and extension coefficient were calculated and discussed in detail for radiations up to energy value of 14 eV. The calculated optical properties display a significant anisotropy between the two components. We further studied the inter-band contributions for the optical characteristics in these ternary chalcogenides. Our described results could pave the way towards further fundamental investigations of the optoelectronic properties of these direct band gap semiconductors in nanoscale regime for solar energy harvesting.

Phase stability, pressure-induced phase transition and electronic properties of AlX (X = P, As and Sb) compounds from first principle calculations.

ABSTRACT Density functional theory (DFT) based full-potential linearized augmented plane wave (FP-LAPW) method approach has been used to investigate the phase stability, pressure-induced phase transition and electronic properties of AlP, AlAs and AlSb compounds. The study has been performed for the zinc blende (B3), rocksalt (B1), wurtzite (B4), NiAs (B8) and CsCl (B2) phases. For structural properties, the Wu-Cohen generalized gradient approximation (WC-GGA) scheme was used while for band structure calculations, in addition to WC-GGA, the modified Becke–Johnson (mBJ) scheme was also used. Results show that the zinc blende phase is most stable amongst the other considered phases. Then the numerical results of the transition pressures have been predicted. The band structure calculations reveal that these compounds adopt a metallic behavior in rocksalt, NiAs and CsCl phases whereas they are semiconductor materials in zinc blende and wurtzite phases.

Ab-initio study on the phase transition, elastic, optoelectronic, and thermodynamic properties of GaAs1-xSbx

In this study, structural properties of the zinc-blende (B3) phase and its transition pressure and other important physical properties of GaAs, GaSb compounds, and their mutual alloys for x = 0.25, 0.5 and 0.75 concentration of the Sb are investigated. The computations are carried out using a full-potential (FP) linearised (L) augmented plane wave plus local orbital method (APW + lo) designed within the density functional theory (DFT). The calculations of the structural properties are done at the level of Wu-Cohen generalized gradient approximation (WC-GGA), Perdew-Burke-Ernzerhof approximation (PBE-GGA), as well as Perdew-Wang local density approximation (PW-LDA). Whereas the elastic constants are calculated using WC-GGA. However, to obtain consistent results of the electronic properties, the calculations are carried out by employing Engle-Vosko (GGA) and Tran-Blaha (TB) modified Becke-Johnson (mBJ) potential approach. For each concentration, the pressure-induced phase transition of zinc blende (B3) to rocksalt (B1) structure is investigated. Our band structure calculations show that the alloys are of direct band nature with bandgap energies in a range from 1.559 eV to 0.861 eV with increasing Sb. Furthermore, optical parameters at the level of the mBJ approach are also determined over a range from 0.0 eV to 40.0 eV. From the analysis of our obtained results of enthalpy of mixing, ΔHm, and other properties, it is found that the alloys under investigation are stable over a wide range, and suitable candidates for photovoltaic applications over a wide range of the solar spectrum including visible region.

Recent Insights Into Electronic Performance, Magnetism and Exchange Splittings in the Cr-substituted CaO.

The first-principles computations of density functional theory are employed to characterize the structural properties, electronic structures, and ferromagnetism induced by Cr impurities in Ca1-xCrxO compounds at concentrations x = 0. 25, 0.5, and 0.75. The dynamic stability is performed by the phonon spectra calculations. The structural parameters are computed by using Wu-Cohen generalized gradient approximation, while the electronic and magnetic properties are determined by the accurate Tran–Blaha-modified Becke–Johnson exchange potential. The crystal field, direct and indirect exchange splittings were investigated to determine the origin and stability of ferromagnetic state configuration. The Ca1-xCrxO systems have right half-metallicities, which are verified by the spin polarization of 100% and the integer values of total magnetic moments. The Ca0.75Cr0.25O, Ca0.5Cr0.5O, and Ca0.25Cr0.75O are half-metallic ferromagnetic with flip-gaps of 1.495, 0.888, and 0.218 eV, respectively. Therefore, the Ca1-xCrxO materials are suitable candidates for possible applications of spin-injection in future semiconductors spintronics.

First principle investigations of structural, electronic and magnetic properties of Cr doped zinc-blende MgTe ternary alloys with DFT based FP-LAPW approach

First principle calculations of structural, electronic and magnetic properties of transition metal Cr doped MgTe ternary alloys have been performed using density functional FP-LAPW methodology. The exchange–correlation potentials for ground state structural properties of CrxMg1-xTe (x = 0.0, 0.25, 0.50, 0.75, 1.0) alloys have been calculated with Wu-Cohen generalized-gradient approximation (WC-GGA) scheme, while those for electronic and magnetic properties with modified Becke-Johnson (mBJ)-GGA scheme. Calculations suggested that the CrxMg1-xTe compounds possess ferromagnetic zinc-blende structures. The analyses of density of states (DOS) show that spin polarisation of electron in Cr-d orbitals are responsible for the half-metallic ferromagnetic characters. In the study of magnetic properties, total magnetic moments of ternary alloys and their constituent atoms have been calculated and found that the major contribution comes from the Cr atom in each ternary alloy. The spin-exchange constant N0α and N0β have been calculated in order to validate the effects of exchange splitting in the specimens. Present calculations indicate that the ternary alloys are potential magnetic materials for various half-metallic ferromagnetic and spintronic applications.

Electronic Structure and Ferromagnetic Properties of Doped Calcium Sulfide Ca1−xTMxS (TM = V, Cr and Co)

The electronic structure and magnetic properties of diluted Ca[Formula: see text]TMxS (TM[Formula: see text][Formula: see text][Formula: see text]V, Cr and Co) in the rocksalt structure at concentrations [Formula: see text], 0.125 and 0.25 were studied using the full-potential linearized augmented plane wave approximation of the density functional theory with the Wu-Cohen generalized gradient approximation (WC-GGA) and the Tran–Blaha-modified Becke–Johnson (TB-mBJ) potential. Features such as lattice constant, bulk modulus, spin-polarized band structures, total and local densities of states and magnetic properties have been computed. The electronic structure show that Ca[Formula: see text](V, Cr)xS at all the studied concentrations and the diluted Ca[Formula: see text]CoxS with [Formula: see text] compounds are half-metallic ferromagnets with spin polarization of 100%. The calculated total magnetic moments for Ca[Formula: see text]VxS and Ca[Formula: see text]CoxS show the same integer value of 3[Formula: see text][Formula: see text] per formula unit and Ca[Formula: see text]CrxS exhibit a total magnetic moment of 4[Formula: see text][Formula: see text], which confirm the half-metallic behavior of these compounds. We also calculated the values of the band edge spin splitting of the valence and conduction bands and the exchange constants. We have found that the ferromagnetic state is stable by the p-d exchange associated with the double-exchange mechanism. The diluted Ca[Formula: see text](V,Cr,Co)xS are found to be new promising candidates for spintronic applications.

Electronic and magnetic properties of alkali metal chlorides A2MCl6 (A = K, Rb, Cs; M = Mn, Mo): A density functional theory study

Detailed first-principles calculations of the electronic structure and magnetic properties of alkali metal chlorides of the type A2MCl6 (A = K, Rb, Cs; M = Mn, Mo) have been performed using the density functional theory (DFT). The calculated optimized lattice constants show close agreement with experimental results. The electronic band structure and density of states (DOS) were investigated for the first time using different schemes of generalized gradient approximation (GGA) such as Wu–Cohen GGA, modified Becke Johnson potential and GGA plus Hubbard U parameter method. We found that the Hubbard U correction significantly improves the current DFT results. The calculated band structures of K2MoCl6 or Cs2MoCl6 indicate that the spin up electrons have metallic structure while the spin down configurations have semi-conducting nature together resulting in a half-metallic behavior. Finally, the analysis of magnetic properties indicates a ferromagnetic nature for all these compounds. These findings indicate that the alkali metal chlorides K2MoCl6 and Cs2MoCl6 are potentially promising candidates for future applications in the field of spintronics.

Theoretical Investigation of the Electronic Structure and Magnetic Properties in Ferromagnetic Rock-Salt and Zinc Blende Structures of 3d (V)-Doped MgS

In this work, we studied the properties of vanadium doped binary MgS compound Mg1−xVxS (x = 0.125, 0.25, 0.50 and 0.75) in both ferromagnetic rock-salt and zinc-blende structures. The studied properties are structural, electronic and magnetic. The objective of this study is to explore the new dilute magnetic semiconductor systems. We have used two approximations to simulate these properties: Wu–Cohen generalized gradient approximation for structural properties, and the modified Becke–Johnson potential combined with the local density approximation for electronic and magnetic properties. The general context in which the calculations are done is based on the formalism of the spin-polarized density functional theory and the full-potential linear-augmented plane wave method. Among the various compounds studied, we have identified a ferromagnetic semiconducting behavior in the rock-salt structure. In the zinc-blende structure, we have one metallic candidate consisting of 75% V-doping of the Mg-sublattice, and all other compounds have a half-metallic ferromagnetic behavior. We conclude that the Mg1−xVxS compounds, for x = 0.125, 0.25 and 0.50, in the zinc-blende structure are a diluted magnetic semi-conductors materials. To see the effects of the exchange splitting process, the exchange constants N0α and N0β are calculated. For each concentration x, we have found the values of the total magnetic moment equal to 3 μβ excepted for the case of Mg0.25 V0.75S compound in the zinc-blende structure. The value of the total magnetic moment is due principally to V magnetic atom and to other both nonmagnetic atoms Mg and S, which show small local magnetic moments localized on their sites. The presence of ferromagnetic order in this type of compound can be explained by the p-d hybridization phenomena.

Ab-initio prediction of structural, electronic and magnetic properties of Hexafluoromanganete(IV) complexes

In this work, detailed electronic structure calculations of alkali metal fluorides A2MnF6 (A = K, Rb, Cs) have been performed using ab-initio calculating techniques based on density functional theory (DFT). We applied different exchange correlation functionals, namely Wu–Cohen generalized gradient approximation (WC-GGA), modified Becke Johnson potential (mBJ) and GGA plus Hubbard U method in order to treat the exchange correlation energy. The calculated lattice constants are found in excellent agreement with earlier experimental results. The electronic band structure and density of states show that Cs2MnF6 is half metallic, exhibiting semiconductivity in spin up direction and metallic behavior in spin down direction. The compounds, K2MnF6 and Rb2MnF6, are predicted as wide bandgap materials. The DFT + U method gives quite accurate results of the electronic bandgap as compared with other approximations. The states Mn-3d and F-2p contribute largely to the conduction and valence energy bands. Additionally, magnetic calculations reveal strong ferromagnetic nature of these compounds. The half-metallic nature along with ferromagnetism make Cs2MnF6 a promising candidate for future applications in spintronics. Furthermore, the wide bandgap observed in K2MnF6 and Rb2MnF6 indicate their utility for light-emitting diodes (LEDs) transparent lenses and optical coatings.

Insight into the structural, elastic and electronic properties of tetragonal inter-alkali metal chalcogenides CsNaX (X=S, Se, and Te) from first-principles calculations

To investigate the structural, elastic and electronic properties of the tetragonal inter-alkali metal chalcogenides CsNaX (X = S, Se, and Te), we have applied the full-potential linearized augmented plane-wave plus local orbital (FP-LAPW + lo) method within the density functional theory (DFT) framework. For the description of the exchange-correlation potential, the Wu-Cohen generalized gradient approximation (WC-GGA) was employed. Furthermore, the generalized gradient approximation of Engel and Vosko (EV-GGA) and Tran-Blaha modified Becke-Johnson (TB-mBJ) potential were also applied to obtain reliable results for the electronic properties of CsNaX compounds. Our optimized equilibrium structural parameters are in good agreement with experimental measurements where available. The Young's modulus, bulk modulus, shear modulus, Poisson's ratio, Pugh's ratio, acoustic velocities and Debye temperature were derived from our estimated elastic constants Cij. It is found that all the considered compounds are mechanically stable and ductile in nature. In addition, the elastic anisotropy of the examined compounds was studied by visualizing the directionally dependent Young's modulus, shear modulus and compressibility, as well as by calculating some elastic anisotropy indices. Electronic properties, such as the band structure, density of states and the charge density, were analyzed in detail. Calculated band structures show that the studied materials are semiconductors with indirect band gaps (Z-Γ).