Structural, elastic, electronic, and thermodynamic properties of PrN from first principles calculations

Kocak B., Ciftci Y., Colakoglu K., Deligoz E.

PHYSICA B-CONDENSED MATTER, vol.405, no.19, pp.4139-4144, 2010 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 405 Issue: 19
  • Publication Date: 2010
  • Doi Number: 10.1016/j.physb.2010.07.002
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.4139-4144
  • Gazi University Affiliated: Yes


First principles calculations are performed to investigate the structural, electronic, elastic, and thermodynamic properties of the less known PrN compound for various space groups: NaCl(Fm3m(2 2 5)), C5Cl(Pm3m (2 2 1)), ZB(F43m(2 1 6)), Wc(P6m2(1 8 7)), and CuAu (P4/mmm (1 2 3)). Our calculation indicates that the NaCl type structure is energetically more stable than the other phases. The calculated lattice parameters are consisted with available theoretical and experimental results. Our band structure calculations show that PrN possessess a semi-metallic character for both with and without spin polarized (SP) cases. The calculated elastic constants satisfy the mechanical stability conditions at all considered pressures and the present values are significantly higher than those of the previous results. The related mechanical properties such as Zener anisotropy factor (A), Poisson's ratio (v), Young's modulus (E), and shear modulus (C) are also computed for NaCl structure. The temperature/pressure-dependent behaviours of bulk modulus, Debye temperature, heat capacity, thermal expansion coeffient, and V/V-0 ratio estimated within the quasi-harmonic Debye model. (C) 2010 Elsevier B.V. All rights reserved.