Structural, electronic, and elastic properties of K-As compounds: a first principles study.
First-principle calculations are performed to investigate the structural, elastic and electronic properties of K-As compounds (KAs in NaP, LiAs and AuCu-type structures, KAs(2) in MgCu(2)-type structure, K(3)As in Na(3)As, Cu(3)P and Li(3)Bi-type structures, and K(5)As(4) in A(5)B(4)-type structure). The lattice parameters, cohesive energy, formation energy, bulk modulus, and the first derivative of bulk modulus (to fit to the Murnaghan's equation of state) of the considered structures are calculated and reasonable agreement is obtained, and the phase transition pressure is also predicted. The repeated calculations on the electronic band structures and the related partial density of states are also given. The calculated second-order elastic constants based on the stress-strain method and the other related quantities such as Young's modulus, shear modulus, Poisson's ratio, sound velocities, Debye temperature, and shear anisotropy factors for considered structures are presented, and trends are discussed.
Faculty of Science, Physics Department, Gazi University, 06500 Ankara, Turkey. havvabogaz@gmail.com
Havva Bogaz
HB
Ozisik
Kemal
K
Colakoglu
Engin
E
Deligoz
Haci
H
Ozisik
D001151:Arsenic / Q000737:chemistry*; D003198:Computer Simulation; D004581:Electronics; D008672:Metals, Alkali / Q000737:chemistry; D008956:Models, Chemical; D044367:Phase Transition; D011188:Potassium / Q000737:chemistry*; D011312:Pressure
D008672:Metals, Alkali; D001151:Arsenic; D011188:Potassium