The structural, electronic, elastic and dynamic properties of Co3W in the L12 phase

OpenAlex İngilizce

A theoretical study is presented for the structural, electronic, elastic and phonon properties of Co3W compounds in L12 phase in the framework of density functional theory. The calculations are carried out within the PBE-GGA for the exchange correlation potential. The electronic structure and particle density of states (DOS) show that Co3W compound is metallic with sturdy hybridization near the Fermi level. The phonon dispersion curves, and the projected density of states been investigated for the first time with an ab initio method using density functional perturbation theory (DFPT). Temperature variations of specific heat capacity in the range of 0–2000 K are obtained using the quasi-harmonic model.