Structural, electronic, and elastic properties of K-As compounds: a first principles study

Ozisik H. B. , Colakoglu K., DELİGÖZ E., ÖZIŞIK H.

JOURNAL OF MOLECULAR MODELING, cilt.18, ss.3101-3112, 2012 (SCI İndekslerine Giren Dergi) identifier identifier identifier

  • Cilt numarası: 18 Konu: 7
  • Basım Tarihi: 2012
  • Doi Numarası: 10.1007/s00894-011-1331-x
  • Sayfa Sayıları: ss.3101-3112


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, KAs2 in MgCu2-type structure, K3As in Na3As, Cu3P and Li3Bi-type structures, and K5As4 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.