Electronic Structure and Charge Transfer in CoAl

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Self-consistent APW band calculation has been performed for the intermetalliccompound Coal having the CsC1-type structure. The resulting density of states, partialdensities of states, and Fermi surface are found to be favorably compared with theexperimental values of electronic specific heat, Pauli susceptibility, X-ray emissionspectroscopy, and Knight shift. Charge transfer has been related with the electrostaticEwald potential felt by an electron in the interstitial region between atoms. Thistreatment has an advantage that the atomic volume is not necessary to be determined.The amount of charge transfer from aluminum to cobalt has been estimated to be0.283. It has been found that the region delineated by the position of the maximumpotential is electrically neutralized by the nuclear charge and the surrouning electrons,and has a close connection with the atomic size in the compound. The relation betweenthe neutralized ' and the atomic volume is discussed.regnon
社団法人日本物理学会の論文
1982-04-15