Structural and optoelectronic properties of LiYP (Y = Ca, Mg, and Zn) half-Heusler alloy under pressure: A DFT study

Theoretical insights into the structural, optoelectronic, thermoelectric, and thermodynamic behavior of novel quaternary LiZrCoX (X = Ge, Sn) compounds based on first-principles study

“…The presence of the ferromagnetic element cobalt (Co) in LiZrCoX (X = Ge, Sn) motivated us to perform spin-polarized calculations to determine the magnetic moment of the compound. [40][41][42] The result of spin polarized computations reveals that the total magnetic moment of both the investigated compounds are found to be zero, which agrees well with the Slater-Pauling rule (M T = Z T − 18) m B , in which M T denotes the total magnetic moment, Z T is the count of total valence electrons in the compound, and m B is Bohr magneton. 43,44 Therefore, our further investigation of compounds has been carried out in the non-magnetic phase.…”

“…19 Singh et al have investigated the vibrational, thermoelectric transport, and mechanical properties of the lithium-based Heusler compound LiTiCoSn using a plane wave pseudopotential approach. 20 Structural, electronic, mechanical, and thermoelectric properties of LiTiCoX (X = Si, Ge) compounds have also been investigated by Singh et al 21 Some of the quaternary Heusler compounds based on Li that have recently undergone productive examination 39,40 for their structural, electrical, and thermoelectric properties are LiScPdPb, LiTiCoSi, and LiTiCoGe. Because of the high melting point as well as complying with the typical 18 valence electron counts, the Li based EQH has the capacity to design highefficiency thermoelectric devices.…”

An Ab-initio Investigation of LiBeX (X = Sb, Bi) Semiconductors For Opto-electronic Applications

“…Chamni et al, [25] studied structural, electronic, elastic and transport properties of FeVX (X = As, P) using first principles approach. Miri et al, [26] used theoretical approach to assess how pressure affects the structural and optoelectronic properties of LiYP (Y = Ca, Mg and Zn). Rajendran A. and John R. explored the structural, electronic, elastic and mechanical features of HfRhZ (Z = As, Sb) through first principles computations [27].…”

A DFT study of the physical properties of novel vanadium-based half-Heusler alloys VYAl (Y = Ni,Pd, and Pt) pertinent to their optoelectronics application

“…They claimed both materials are semiconductors with band gaps of 1.749eV for KSrBi and 2.457 eV for KSrSb. The responses of LiYP (Y = Ca, Mg, and Zn) HH compounds under pressure were studied by Miri et al [32] and found to be semiconductors. Mebed et al [33] analyzed the physical features of RhVX (X = Si, Ge) compounds and revealed that RhVSi (0.21 eV) and RhVGe (0.33 eV) are narrow gap semiconductors.…”