The investigation of structural, electronic, elastic and dynamical properties of some binary compounds in cubic structures CoZ (Z=Al, Be, Sc, Zr) within the density functional theory

First principle calculations using density functional theory (DFT) and pseudo-potantial method are performed to investigate the structural, electronic, vibrational and elastic properties of B2 phase CoZ (Z=Al, Be, Sc and Zr) alloys. The GGA and LDA are applied for CoAl, and the GGA is applied for CoSc and CoZr, and the LDA is applied for CoBe. The structural and electronic properties of these alloys and found to be a fair agreement with previous calculations. We used two approaches in order to determine elastic constants. These elastic constants for the above mentioned binary alloys were compared with previous studies. Zone-center optical phonon modes of CoAl (GGA and LDA), CoBe, CoSc and CoZr are calculated to be 9,68 THz, 10,30 THz, 16,57 THz, 6,32 THz and 5,35 THz, respectively.