The structural, thermodynamical and elastic properties of TiO

Abstract

In this paper, we have studied the structural, elastic, electronic and thermodynamical properties of TiO by performing ab initio calculations within the local density approximation (LDA). In particular, the lattice constant, bulk modulus, cohesive energy, phase transition pressure (Pt) from NaCl (B1) to CsCl (B2) structure, secondorder elastic constants Cij and electronic band structures are calculated and compared with available experimental and other theoretical values. In order to gain further information, we have also predicted Young's modulus, Poisson's ratio (ν), anisotropy factor (A), sound velocities, Debye temperature (D) and their pressuredependent behaviours in the B1 phase. © 2009 The Royal Swedish Academy of Sciences.