Single-Particle Equation of Relativistic Current-and Spin-Density Functional Theory and Its Application to the Atomic Structure of the Lanthanide Series
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概要
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A new fortntrlatiota of' a relativistic current- and spin-density f'trnctionatl theory is proposed.By choosing the charge density atnd the raaagnetization density 21S the txvo b?rsic vari;rbles, 21single-particle eqvxation is derived in a forxaa srxitable to an isolated atona or ion. The effectof the orlcital ctrrrent is inclttded ina'xplicitly tlurotugh the spin-orloit interarction and explicitlythrotmgh tlae Zeernan tertn in xvhich the sjcin and tlae or1.cital angtrlar tnonuenta cotrple xvith aneffective raaagraetic field. The ef['ective raaagnetic field is givera by the variation of the exch?rngeand correlation energy f'trnctional with respect to tlte rauagt?etiz?ttion detasity xvhicla consists ofthe spin and the orbital angtrlar tnomenttrrn density, ?tnd shottld be detertaained self-consistently.The single-particle eqtration is applied to an atotauic structtrre calctrlation for the trivalettt ionsof the lanthar'xide series, and the total spin ?xnd the orbital angular xnoxaaenta are fovtnd to obeyHund's rtrles well.
- 社団法人日本物理学会の論文
- 1998-06-15
著者
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Higuchi Masahiko
Department Of Physics Faculty Of Science Shinshu University
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Higuchi Masahiko
Department Of Physics Faculty Of Science Tohoku University
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Hasegawa Akira
Departmemt Of Information And Imaging Sciences Faculty Of Engineering Chiba University
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