Equilibrium Lattice Parameters Research Articles

Ab initio insight into the physical properties of MgXH3 (X = Co, Cu, Ni) lead-free perovskite for hydrogen storage application.

Renewable energy systems are vital for a sustainable future, where solid-state hydrogen storage can play a crucial role. Perovskite hydride materials have attracted the scientific community for hydrogen storage applications. The current work focuses on the theoretical study using density functional theory (DFT) to evaluate the characteristics of MgXH3 (X = Co, Cu, Ni) hydrides. The structural, vibrational, electronic, mechanical, thermodynamic, and hydrogen storage properties of these hydrides were investigated. The equilibrium lattice parameters were calculated using the Birch-Murnaghan equation of state-to-energy volume curves. The elastic constants (Cij) and relevant parameters, such as Born criteria, were calculated to confirm the mechanical stability of the hydrides. The Cauchy pressure (Cp) revealed brittle or ductile behavior. The outcomes of the Pugh ratio, Poisson ratio, and anisotropy were also calculated and discussed. The absence of negative lattice vibrational frequencies in phonon dispersion confirmed the lattice's dynamic stability. The heat capacity curves of thermodynamic properties revealed that hydrides can conduct thermal energy. The metallic character and ample interatomic distances of hydrides were confirmed by the band structure and population analysis, which confirmed that hydrides can conduct electrical energy and adsorb hydrogen. The density of state (DOS) and partial DOS unveiled the role of specific atoms in the DOS of the crystal. The calculated gravimetric hydrogen storage capacity of MgCoH3, MgCuH3, and MgNiH3 hydrides was 3.64, 3.32, and 3.49wt%, respectively. Our results provide a deeper understanding of its potential for hydrogen storage applications through a detailed analysis of MgXH3 (X = Co, Cu, Ni) perovskite hydride material.

First-principles study of structural, electronic and optoelectronic properties of Ag-doped Cu2O alloys: TB-mBJ insights

The structural, electronic and optical properties of Cu[Formula: see text]Ag[Formula: see text]O alloys ([Formula: see text], 0.25, 0.50, 0.75 and 1) have been investigated under the framework of the density functional theory (DFT), where the exchange and correlation potential is defined by the generalized gradient approximation of TB-mBJ (TB-mBJ-GGA). The equilibrium lattice constant ([Formula: see text]), bulk modulus ([Formula: see text]) and its first-pressure derivative ([Formula: see text]) are determined for each Cu[Formula: see text]Ag[Formula: see text]O alloys ([Formula: see text], 0.25, 0.50, 0.75 and 1). Based on the equilibrium lattice parameters, the electronic structure of Ag-doped Cu2O alloys is investigated in order to identify the electronic behavior of each compound; this leads to the fact that all Cu2O, Cu[Formula: see text]Ag[Formula: see text]O, CuAgO, Cu[Formula: see text]Ag[Formula: see text]O and Ag2O compounds are semiconductors. Furthermore, the optical properties of these compounds are calculated such as the complex dielectric constant, the complex refractive index, the absorption coefficient and the optical reflectivity.

Investigations on the thermoelectric and thermodynamic properties of quaternary coinage metal HgSBr

We present the findings of a thorough first-principles analysis of physical parameters related to the ground state, elastic, electronic, optical, thermodynamic, and transport properties of the quaternary coinage metal-based compound CuHgSBr using the WIEN2k package. The computed equilibrium lattice parameters align well with their experimental equivalents, providing strong support for the validity of the findings. We performed numerical and computational calculations to estimate the elastic constants for the orthorhombic structure with space group Pbam. The band structure analysis of CuHgSBr reveals an indirect band gap semiconductor of 0.76 eV, classifying it as a p-type semiconductor. We also calculated the optical properties within the energy range of 0–13.56 eV. Moreover, we investigated the effective mass, exciton binding energy, and exciton Bohr radius, which indicated that CuHgSBr exhibits a weak exciton binding energy and belongs to the Mott-Wannier type exciton category. Using the Boltzmann transport theory, along with the constant relaxation time and Slack equations, we determined the thermoelectric properties and lattice thermal conductivity of CuHgSBr. Notably, the figure of merit at 800 K is calculated to be 0.54, which is encouraging for potential thermoelectric applications. The comprehensive research study we conducted provides valuable insights for experimental research across multiple physical properties, as the material is being theoretically examined for the first time in this full prospectus.

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.

Modeling of structural, electronic, optical, and thermoelectric properties of CsPb(I1-xBrx)3 (x=0, 1, 2, 3) solid solutions by first principle approach

We report a systematic study of CsPb(I1-xBrx)3 halide perovskites with Br concentration of x = 0, 1, 2, 3 using density functional theory. The exchange and correlation has been treated with generalized gradient approximation (GGA) and GGA-modified-Becke-Johnson (GGA-mBJ) approximation. The estimation of the total energy and electronic structure confirm Pm-3m structure and semiconductor nature at the equilibrium lattice parameter. The calculated ground state properties are in good agreement with the available experimental and other theoretical findings. Further based on optical properties, the studied halide perovskites have good dielectric constant, high refractive index, optical conductivity, and absorption coefficient, therefore, suggested for photovoltaic and optoelectronic applications. Furthermore, these halide perovskites have excellent thermoelectric performances in terms of Seebeck coefficient, electrical conductivity, power factor, and figure of merit at room temperature as well as at high temperatures. The mixing of Br produces an increment in the power factor and henceforth figure of merit at a certain n-type doping. We report a figure of merit value for these perovskites in the range of 0.66–0.748 at room temperature and can be used in generators for the production of heat. The present study opens a scope for further applications of the studied materials.

A computational study of the electronic and thermoelectric properties of metal halide cubic perovskites CsBX3 (B = Ge, Sn, Pb and X = Cl, Br, I)

Metal halide perovskites have received a tremendous interest recently in new applications. Photovoltaic, diverse photonic and optoelectronic applications of these materials are in full expansion, but thermoelectricity also instigates a great interest. In this work, we will focus on the thermoelectric properties of a particular material family of metal halide cubic perovskites CsBX3 (B = Ge, Sn, Pb and X = Cl, Br, I). The structural and electronic properties of CsBX3 are computed using first-principles calculations based on the density functional theory which allows calculating equilibrium lattice parameters, band structures, the nature (direct/indirect) and value of the band gap. These studied compounds are semiconductors with direct band gap energy. We have also detected the effect of replacement of halogen and metal cation atoms with other halogen and metal cation atoms on electronic and thermoelectric properties. Boltzmann transport calculations are carried out to explore their thermoelectric properties like the Seebeck coefficient, electrical conductivity and power factor. Large values of the Seebeck coefficient and the power factor obtained for these compounds indicate that these compounds can be used for thermoelectric devices. Our theoretical analysis of the electronic and thermoelectric properties of these compounds suggests that CsSnBr3 and CsGeBr3 are the best Pb-free inorganic metal halide semiconductor for a high thermoelectric performance.

Phase stability and elastic properties of Al–Pr intermetallic compounds from first principles calculations

To develop a better understanding of the phase stability and elastic properties of the Al–Pr intermetallic compounds, the lattice parameters, enthalpy of formation, and cohesive energy and elastic modulus of the Al–Pr intermetallic compounds were investigated by using first-principles calculations based on density functional theory. The calculated equilibrium lattice parameters are by available experimental values. The thermodynamic properties were discussed and analyzed with an energy minimum approach in terms of structural stability. The results reveal that the Al2Pr intermetallic compound has the strongest alloying ability. α-AlPr intermetallic compounds show a minimum of cohesive energy. The results of the elastic modulus calculation show that the intermetallic compound α-AlPr3 behaves with the biggest anisotropy, and the intermetallic compound Al2Pr tends to be isotropic.

First-principles investigation of phonon spectrum, elastic, mechanical and thermophysical characteristics of an actinide-oxide ceramic

In this paper, first-principles calculations and density functional perturbation theory (DFPT) based on the ab-initio approach, have been utilized to investigate mechanical, elastic anisotropy, dynamical, and thermal properties of nuclear fuel UO. The results reveal that the obtained equilibrium lattice parameter at zero temperature and pressure has a good consistency with the experimental lattice constant. The elastic constants are evaluated using the strain-stress method. These coefficients are estimated to be positive and satisfied the Born-Huang relations, which is indicative of the mechanical stability of this compound. The mechanical properties such as shear modulus, bulk modulus, and Young's modulus of UO are calculated, and the results show the compound's stiffness. Pugh's criterion (B/G) is obtained to be approximately 3.5, which confirms that UO is a ductile substance. Elasticity analysis including universal anisotropy and Zener's anisotropy factor reveals that UO falls into the category of anisotropic materials. The phonon spectrum curve is calculated using DFPT along the high symmetric paths and no negative frequencies are observed in the dispersion relations, implying the dynamical stability of the crystalline structure. The quasi-harmonic Debye (QHD) model is employed to study the thermophysical properties such as Debye temperature, isochoric heat capacity, coefficient of thermal expansion, entropy, and Grüneisen parameter at high pressures and temperatures. We found that molar specific heat was more affected by the temperature than pressure.

Study of structural, magnetic and electronic properties of a new off-stoichiometric series of full-Heusler alloy Co2Nb1+xZ1−x (Z = Sn, In, Ga): Ab initio approach

Using ab initio calculation, we investigate systematically the structural, electronic and magnetic properties of Co2Nb1+xZ1−x (x = 0, 0.25, 0.50). Here, Plane-Wave self-consistent field (PWscf) program implemented in open-source Quantum Espresso software package within generalized gradient approximation (GGA) - Perdew-Burke-Ernzerhof (PBE) for the exchange-correlation functional has been used. Equilibrium lattice parameters in cubic austenitic phase of Co2Nb1+xZ1−x (x = 0, 0.25, 0.50) have been inquired. It has been found out that except Co2NbSn, all the compositions do not show martensitic structural transition. The microscopic origin for this has been associated with Jahn-Teller distortion of Co 3deg orbitals in close proximity of the Fermi level. The density of states for both tetragonal and 4 O orthorhombic structure in martensitic phase of Co2NbSn have been investigated. Moreover, from the density of states plots we have recognized the metallic character of Co2NbSn. However, Co2NbGa & Co2NbIn and all of the off-stoichiometric alloys have been anticipated to possess partial half-metallic character. Furthermore, we have examined the total magnetic moment and average atomic magnetic moments in off-stoichiometric Co2Nb1+xZ1−x in the cubic phase to understand the effect of Nb doping in stoichiometric compounds. Nb doping increases the total magnetic moment due to increased Nb-Co hybridization of d orbitals.

Prediction of electronic structural properties of semi-Heusler CoHfZ (Z: Sb, Sn)

Co-based half-Heusler alloys CoHfZ (Z: Sb, Sn) are investigated under density functional formalism by using the Quantum Espresso and BoltzTrap packages. Unit cell relaxation and ground state energy optimization are carried out for different possible phases considered for MgAgAs-type crystal structure for these alloys. The equilibrium lattice parameter is obtained and then the density of states and band structural calculations are performed. An indirect semiconducting band gap is found for both the spin-up and spin-down charge carriers with a gap of 1.12 eV and 0.66 eV for CoHfSb and CoHfSn, respectively. For CoHfSn alloy, a few bands are found to just cross the Fermi level suggesting the p-type semiconducting behaviour for this alloy. A maximum Seebeck coefficient of 110 μV/K is estimated for CoHfSn half-Heusler alloy.

Electronic, mechanical, optical and thermodynamic properties of the quaternary semiconductors Sr3GeMgN4 and Ba3GeMgN4

The electronic structure, optical and thermodynamic properties of M3GeMgN4 (M = Sr or Ba) nitrides have been investigated using first-principles calculations. The calculated equilibrium lattice parameters and inter-atomic bond-lengths show excellent concordance with experiment. The elastic constants (Cijs) and their derived properties have been calculated showing that the examined compounds are mechanically stable and elastically soft, ductile and anisotropic. The analysis of the electronic structure reveals a semiconductor comportment for both crystals. The Sr3GeMgN4 (Ba3GeMgN4) compound possesses a direct (indirect) energy gap of 1.476 eV (1.194 eV). The chemical bonding in both semiconductors is dominated by a covalent character, which originates from the Ge-N and Mg-N hybridized states. Both nitrides show moderate dielectric properties, high visible and UV absorbance, indicating that both materials are suitable for optoelectronic applications. Phononic dispersion curves have demonstrated the dynamical stability of the studied crystals.

First-Principle Study on Correlate Structural, Electronic and Optical Properties of Ce-Doped BaTiO3

The structural, electronic, and optical properties of pure and Ce-doped BaTiO3 were investigated based on first-principle calculation. Here, we concentrate on understanding the effect of the substitution of Ce for Ba and Ti sites in the equilibrium lattice parameters, DOS, electronic band structure, and optical performance of the materials. The crystal structures with a 12.5% doping ratio at different sites were constructed by superseding an atom of Ba (or Ti) site with a Ce atom and investigating the optimized crystal structure parameters. The substitution of Ce leads to a reduction in the band gap by inducing the movement of the conduction band minimum (CBM) and valence band maximum (VBM). The reduction in the band gap has been shown to be beneficial in increasing electrical conductivity. The density of states of the materials was calculated to gain insight into the valence band, conduction band, and contribution of each orbital to the total density of states in the electronic structure. The charge density, Mulliken charges, and bond overlap populations of pristine and Ce-doped BaTiO3 were calculated to understand the nature of chemical bonds before and after doping. In addition, the optical properties of the materials were calculated, and the substitution of Ce for Ba site increased the static dielectric constant. In contrast, it decreased when Ce was doped into the Ti site. The substitution of Ce for different sites reduced the reflectivity of the material, while the transparency of the materials before and after doping was almost the same. The materials were transparent to incident light when the photon energy was below 10 eV, whereas opacity was in the ultraviolet range of 10–13 eV and beyond 20 eV. The theoretical calculation of different properties provides a new idea for the theoretical study of the BaTiO3-based system.

A first-principles study of the electronic, mechanical, vibrational, and optical properties of the zirconium carbide under high pressure

Zirconium carbide is a compound widely used in cutting tools, nuclear reactors, field emitter arrays and solar energy receivers; additionally, combined with other materials, it can be used in rocket technology and the aerospace industry. For this work was studied the effect of the high hydrostatic pressure on the electronic, mechanical, vibrational, and optical properties of the ZrC, from first principles calculations based on the Density Functional Theory. The calculated enthalpy and cohesive energy data show a B1 (NaCl) to B2 (CsCl) phase transition at 297 GPa. For the B1 phase, results for the calculated equilibrium lattice parameters, bands structure, electron and phonon densities of states, elastic moduli constants, entropy, enthalpy, Gibbs free energy, heat capacity, reflectivity, loss function, conductivity, and dielectric function are consistent with the available experimental and theoretical data. Our results for phonons show that the B1 phase is dynamically stable; in contrast, the B2 phase is not stable. Furthermore, when pressure is applied, the calculated density of electronic states shows that the C 2p-orbitals around the Fermi energy contribute significantly to the conduction band, turning the compound into a ductile the material, with a mixture of metallic and ionic-covalent bonds. On the other hand, the study of the mechanical properties of the B1 phase shows a highest mechanical resistance and maximum thermal absorption, above 356 K and 638 K, respectively; but these switch to higher temperatures as pressure is applied. Finally, the B1 phase of the ZrC is a good coating material and a photon detector at low frequencies in the UV region, but also at the visible and infrared regions; although, increasing the pressure, the values of the optical properties increase. The increase of the parameters’ values of the studied properties, as the pressure increases, indicates that the ZrC could be more efficient in a wider range of applications.

The structural, magnetic, and pressure-induced elastic predictions of ZrPd2O4 oxide spinel via GGA, GGA+mBJ, and GGA+U approximations

According to the electronic, structural and magnetic results, ZrPd2O4 oxide spinel was obtained as a magnetic semiconductor material with both up and down spin characters. The different calculation approximations applied have affected the semiconductor band gaps. The largest difference in band gaps was obtained when using the GGA + mBJ approach. The U values applied according to the Coulomb interaction parameters increased the band gaps and equilibrium lattice parameters. While the equilibrium lattice parameter was obtained as 9.16 Å in the GGA approach, the lattice parameter values for U = 1, 2, 3, and 4 eV values were obtained as 9.17 Å, 9.18 Å, 9.19 Å and 9.20 Å, respectively. The energetically most stable state was obtained in the GGA approach. The magnetic moment value of the ZrPd2O4 spinel was calculated as 8.00 µB/cell. The magnetic moment values at the equilibrium lattice point of the Pd, Zr, and O atoms were obtained as 1.301 µB/f.u, 0.0754 µB/f.u. and 0.273 µB/f.u, respectively. ZrPd2O4 oxide spinel is resistant to mechanical deformations according to its elastic properties. The Debye temperature was obtained as 417 K at 0 GPa.

Half-metallic behavior Co2YAl (Y= Mo,Tc) compounds

The present manuscript reports structural stability, half-metallic behavior, thermophysical and thermoelectric properties of Co2MoAl and Co2TcAl full Heusler compounds using first-principle calculations. The full-potential linearized augmented plane wave method within the framework of density functional theory is implemented and WIEN2k code is incorporated in the stable Fm- 3m phase to attain the desired results. The L21 phase is found as the most stable phase for both compounds. The optimized equilibrium lattice parameters in the stable phase are 5.89Å, 5.86Å for Co2MoAl and Co2TcAl respectively. The electronic band structure study proves that both compounds Co2MoAl and Co2TcAl have indirect band gaps of 0.74eV and 0.85eV respectively in majority spin alignment. The half-metallic performance of the present set of compounds is explained by the spin-resolved density of states. The Fermi level at the Brillouin zone point approves the metallic as well as semiconducting behavior. To elucidate the thermodynamical stability of these materials against pressure and temperature by implementing the quasi-harmonic approximation of various parameters like Debye temperature, Gruneisen parameters and specific heat are studied successfully. To know the thermoelectric response, Seebeck coefficient and electrical conductivity are computed using the BoltzTrap code. The thermodynamic profile delivers that the present set of compounds possesses no anomalies with respect to the phase transition or instabilities. The computational study insights that the compounds can be synthesized experimentally and find a route towards spintronic and thermoelectric applicability.

Half-metallic behavior Co2YAl (Y= Mo,Tc) compounds

The present manuscript reports structural stability, half-metallic behavior, thermophysical and thermoelectric properties of Co2MoAl and Co2TcAl full Heusler compounds using first-principle calculations. The full-potential linearized augmented plane wave method within the framework of density functional theory is implemented and WIEN2k code is incorporated in the stable Fm- 3m phase to attain the desired results. The L21 phase is found as the most stable phase for both compounds. The optimized equilibrium lattice parameters in the stable phase are 5.89Å, 5.86Å for Co2MoAl and Co2TcAl respectively. The electronic band structure study proves that both compounds Co2MoAl and Co2TcAl have indirect band gaps of 0.74eV and 0.85eV respectively in majority spin alignment. The half-metallic performance of the present set of compounds is explained by the spin-resolved density of states. The Fermi level at the Brillouin zone point approves the metallic as well as semiconducting behavior. To elucidate the thermodynamical stability of these materials against pressure and temperature by implementing the quasi-harmonic approximation of various parameters like Debye temperature, Gruneisen parameters and specific heat are studied successfully. To know the thermoelectric response, Seebeck coefficient and electrical conductivity are computed using the BoltzTrap code. The thermodynamic profile delivers that the present set of compounds possesses no anomalies with respect to the phase transition or instabilities. The computational study insights that the compounds can be synthesized experimentally and find a route towards spintronic and thermoelectric applicability.

Effect of ‘in-plane’ contraction on the (0 0 1) surface of the model perovskite SrTiO3

Reflection high-energy electron diffraction in the temperature range 8–300 K revealed several surface structural transformations accompanied with a strong ‘in-plane’ lattice parameter growth on the (001) surface of the model perovskite SrTiO3 single crystal. Rather may occurring at sharp temperatures, these transformations are observed to extend over temperature intervals separated from each other by temperature zones where no structural changes occur and the crystal lattice is relaxed. In such relaxed zones the equilibrium lattice parameters were identified and analyzed as a function of penetration depth. A strong ‘in-plane’ contraction of the crystal lattice in the first surface layers was experimentally revealed at low temperatures and theoretically confirmed by hybrid DFT calculations. Along with such an ‘in-plane’ contraction of the (001) surface at low temperatures we have found that the thermal expansion on the surface is much higher than in the bulk which results in approaching of the surface ‘in-plane’ and the bulk lattice parameters at room temperature. This contradicts the general assumption that surface ‘in-plane’ and bulk lattice parameters are identical.

Physical properties of BaRu2X2 (X = P, As) superconducting compound sunder pressure effects: Ab initio study

We report the results of a detailed ab initio investigation of the pressure effects up to 18 GPa on the structural, elastic and thermodynamic properties of the superconducting compounds BaRu2P2 and BaRu2As2. The exchange-correlation effects were modeled through the PBEsol version of the generalized gradient approximation. The calculated equilibrium lattice parameters are in good agreement with the available experimental counterparts. The lattice parameter c decreases with increasing pressure faster than the lattice parameter a. The computed single-crystal elastic constants (Cij) show that both BaRu2P2 and BaRu2As2 are mechanically stable under pressure effect up to 18 GPa. Pressure dependence of the single-crystal and polycrystalline elastic moduli, and related physical parameters, namely Cij, Young's modulus, shear modulus, bulk modulus, Poisson's ratio, average sound velocity, Debye temperature (θD), minimum thermal conductivity (Kmin), melting temperature (Tm) and Vickers hardness (HV), were successfully calculated for the pressure range 0-18 GPa. The quasi-harmonic Debye model was successfully used to explore the temperature and pressure dependencies of the unit cell volume, bulk modulus, isochoric and isobar heat capacities, volume thermal expansion coefficient and Debye temperature. The good agreement between the results obtained using the quasi-harmonic Debye model and those corresponding deduced from the elastic constants constitutes proof of the reliability of the results obtained.

First-principles calculations to investigate structural stability, half-metallic behavior, thermophysical and thermoelectric properties of Co2YAl (Y = Mo, Tc) full Heusler compounds

The present manuscript reports structural stability, half-metallic behavior, thermophysical and thermoelectric properties of Co2MoAl and Co2TcAl full Heusler compounds using first-principle calculations. The full-potential linearized augmented plane wave method within the framework of density functional theory is implemented and WIEN2k code is incorporated in the stable Fm-3 m phase to attain the desired results. The L21 phase is found as the most stable phase for both compounds. The optimized equilibrium lattice parameters in the stable phase are 5.89 Å, 5.86 Å for Co2MoAl and Co2TcAl respectively. The electronic band structure study proves that both compounds Co2MoAl and Co2TcAl have indirect band gaps of 0.74 eV and 0.85 eV respectively in majority spin alignment. The half-metallic performance of the present set of compounds is explained by the spin-resolved density of states. The Fermi level at the Brillouin zone point approves the metallic as well as semiconducting behavior. To elucidate the thermodynamical stability of these materials against pressure and temperature by implementing the quasi-harmonic approximation of various parameters like Debye temperature, Gruneisen parameters and specific heat are studied successfully. To know the thermoelectric response, Seebeck coefficient and electrical conductivity are computed using the BoltzTrap code. The thermodynamic profile delivers that the present set of compounds possesses no anomalies with respect to the phase transition or instabilities. The computational study insights that the compounds can be synthesized experimentally and find a route towards spintronic and thermoelectric applicability.

Half-metallic and thermodynamic properties of new d 0 CsCaZ (Z= Ge, Sn and Pb) half Heusler alloys: A spin-based devices vision for the future

Density functional theory (DFT) was applied to investigate the structural, electronic, elastic, magnetic, thermodynamic and half-metallic properties of the newly d0 Heusler alloys (HAs) CsCaZ (Z= Ge, Sn and Pb). Spin-polarised calculations show that the compounds studied are half-metallic with a magnetic moment of 1.00 μB at the equilibrium lattice parameter, which obeys the well-known Slater–Pauling rule Mtot = 8 – Zt. The half-metallic behavior of the compounds CsCaGe, CsCaSn and CsCaPb is predicted with respect to the equilibrium lattice constants for CsCaGe, CsCaSn and CsCaPb with a narrow band gap in the majority spin channel. Furthermore, the elastic constants (Cij) showed that these materials are ductile and anisotropic. In addition, the negative values of the calculated formation energy and cohesion energy indicate that CsCaZ (Z= Ge, Sn and Pb) are likely to be experimentally synthesized. Non-equilibrium Gibbs function is employed to calculate the thermodynamic properties through the quasi-harmonic Debye model in which the bulk modulus, heat capacity, Debye temperature, thermal expansion coefficient, and entropy are investigated at 0-20 Gpa pressure and 0-1200 K temperature ranges. The significant half-metallic behavior makes the CsCaZ (Z= Ge, Sn and Pb) compounds strong candidates for spintronic applications.