Ground State Properties of Rock Salt, CsCl, Diamond and Zinc Blende Structured Solids
نویسندگان
چکیده
In this paper we extend to rock salt, CsCl, diamond and zinc blende structured solids with conduction d electrons the calculation of ground state properties such as bulk modulus and cohesive energy using the plasmon oscillations theory of solids formalism already employed for chalcopyrite semiconductors. The present method is not limited to binary or ternary compounds but can be use for all the semi-conducting and insulating compounds. The calculated values are in excellent agreement with the observed and calculated values of different researchers.
منابع مشابه
Half-metallic properties of KP compound in a bulk and (001) surface of rock-salt structure: A b-initio study
Given the many applications of half-metals in the spintronics devices, we investigated the half-metallic properties of the KP compound in rock-salt (RS) and cesium chloride (CsCl) structural phases by using density functional theory. The results indicated that the KP compound as the half-metal in the RS structure, in contrast to the CsCl structure, due to the small lattice constant and failure ...
متن کاملAn interatomic potential study of the properties of gallium nitride
A set of interatomic pair potentials were derived for gallium nitride within the shellmodel approach. It was shown that the potential set successfully reproduces the properties of the fourfold-coordinated wurtzite and zinc-blende structures as well as the sixfold-coordinated rocksalt structure. The high-pressure phase transition from wurtzite to rock-salt structure is correctly described yieldi...
متن کاملA New Material Harder Than Diamond ? Carbon ( iv )
The prediction of the existence and the structure of previously unknown solid-state compounds seems to be par ticularly difficult, because numerous complex, interacting factors must be taken into account. A simplification to a certain extent is possible with predominantly covalent poly meric solid-state compounds in which coordination numbers and geometries are unambiguously stipulated for th...
متن کاملA correlated ab initio treatment of the zinc-blende wurtzite polytypism of SiC and III-V nitrides
Ground state properties of SiC, AlN, GaN and InN in the zinc-blende and wurtzite structures are determined using an ab initio scheme. For the selfconsistent field part of the calculations, the Hartree-Fock program Crystal has been used. Correlation contributions are evaluated using the coupledcluster approach with single and double excitations. This is done by means of increments derived for lo...
متن کاملStability of undissociated screw dislocations in zinc-blende covalent materials from first principle simulations
– The properties of perfect screw dislocations have been investigated for several zinc-blende materials such as diamond, Si, β-SiC, Ge and GaAs, by performing first principles calculations. For almost all elements, a core configuration belonging to shuffle set planes is favored, in agreement with low temperature experiments. Only for diamond, a glide configuration has the lowest defect energy, ...
متن کامل