Properties of solids under high pressure - an electronic band structure approach

Abstract

The predicting capability of various parameters related to solids by performing their high pressure electronic band structures is discussed in detail. The studies on ground state crystal structure, magnetic structure and magnetic phase transitions under pressures, s-d electron transitions, bulk modulus, Debye temperature, elastic constants, insulator to metal transitions and the phenomenon of pressure induced superconductivity will be discussed with examples. Especially the method of calculating the Debye temperature for a large number of ternary chalcopyrite systems using their recently evaluated band structure will be presented. The limitations of the band theory when used with the local density approximation with respect to the determination of band gaps and magnetic properties will also be discussed.