Cohesive Properties of Alkali Halides and Simple Oxides in the Local-Density Formalism

元データ 1983-10-15 社団法人日本物理学会


The standard self-consistent KKR band calculations are carried out to fivealkali halides LiF, NaF, LiCl, Nail and KCI, three oxides MgO, Ca0 and BeOand a stulfide CaS within the limit of the local density approximation. The equi-librium lattice constant, the total energy, the bulk modulus and the pressure-volume relation are evaluated by the knowledge of the one-electron energy andthe wave functions at several lattice parameters.


Asano Setsuro Institute For Solid State Physics The University Of Tokyo
Asano Setsuro Institute Of Physics College Of General Education University Of Tokyo
Yamashita Jiro Department Of Parasitology Faculty Of Veterinary Medicine Hokkaido University
Yamashita Jiro Department Of Physics Faculty Of Humanities And Scienses Nihon University