The ability to calculate properties such as lattice parameter, compressibility, cohesive energy, and magnetic moment for crystalline solids in their ground state represents an important step towards the understanding of the behaviour of a variety of materials. Here we shall consider a method for calculating ground-state properties of metals and inorganic compounds based on the so-called (spin) density-functional formalism. It requires that we perform self-consistent electronic-structure calculations, and to this end we use the LMTO method in connection with the scaling principle outlined in Sect.2.5. The only input to such calculations is the atomic number (and the crystal structure), and when the self-consistency procedure is completed we may use the potential parameters together with canonical band theory to understand the calculated properties in basic physical terms.
KeywordsBulk Modulus Cohesive Energy External Potential Schrodinger Equation Atomic Sphere
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