Calculation of Cohesive and Bonding Properties and Structural Stability of Semiconductors Under Pressure

摘要: Physical and chemical trends of the properties semiconductors are studied on basis first-principles electronic structure calculations. Total-energy calculations for compounds under pressure in various (hypothetical) crystal structures performed within local-density approximation. The self-consistent band calculated by means LMTO method. By transformation orbitals to an orthogonal sp3 bond orders derived, a tight-binding allows derivation ionicities, polarities, metallicities etc from potential parameters. theoretical ionicities relate fairly well empirical Phillips scale, it is shown that critical value close 0.8 separates fourfold sixfold coordinated structures. Optical-phonon "absolute" hydrostatic deformation potentials simple scheme suggested calculation lineups semiconductor heterostructures. offsets derived assumption partial alignment "dielectric midgap energy" (DME) levels two compound semiconductors. DME related charge-neutrality points introduced Tejedor Flores, Tersoff.