First-principles study of the structural, electronic, vibrational, and elastic properties of orthorhombic NiSi

We present a study of the structural, electronic, vibrational, and elastic properties of the orthorhombic NiSi structure by means of the density-functional theory and the density-functional perturbative theory, with the Perdew-Burke-Ernzerhof generalized gradient approximation of the exchange-correlation functional, within its spin-polarized version. The optimized lattice parameters, the formation energy, and vibrational properties are found in agreement with experimental data. We show that NiSi is not ferromagnetic, with a low density of states at the Fermi level. Elastic constants have been calculated by means of three different approaches for comparison. In the first two, the calculated energy E is fitted as a function of the deformation, atomic positions are either relaxed or not relaxed during the simulations. Atomic relaxations are shown to modify significantly elastic constants. In the third approach we have related acoustic velocities to elastic constants. NiSi is shown to be highly anisotropic. In particular the linear bulk modulus along b axis is much larger than along other axes. Polycrystalline elastic properties and Debye temperature have been also evaluated for a complete description of elastic properties.