Ordered Solids

Abstract

This chapter is dedicated, first of all, to demonstrating the application of the EMTO method in the case of ordered metallic and non-metallic systems. In Section 7.1, we start by investigating the equation of state of a large set of simple and transition metals crystallizing in body centered cubic, face centered cubic or hexagonal close-packed crystal structure. Results for the equilibrium atomic radius and bulk modulus will be presented for three different exchange-correlation energy functionals. The EMTO determination of the formation energy of mono-vacancies will be illustrated in the case of fcc Al. We shall also discuss some surface energy and surface stress results obtained for low-index surfaces of 4d transition metals. The ground state properties of some common non-metallic solids and two silicate perovskites will be explored in Section 7.2. The elastic constant calculation will be exemplified in the case of solid helium. Some results obtained for transition-metal nitride surfaces will be discussed in Section 7.3. The most significant numerical details of the EMTO calculations presented in this chapter are listed in Section C.1.¹

For details about the FP calculations quoted in this chapter, the reader is referred to the corresponding references.