The Kondo-LDA model for magnetic impurity in metal

Abstract

A model density functional has been studied, which was proposed based on the development of a new kind of density functional theory incorporating strong correlation effects. Ce has been considered as an impurity in a metal, where the 4f electron on Ce was assumed to be localized. The numerical expression of the system has been represented by the Kondo LDA (Local Density Approximation) functional. The Spin dependent Pseudo Potential (SPP) has been introduced to define a local exchange interaction. SPP was constructed from the multiple structure of a Ce ion. The calculation results of the all electron relativistic LSDA (Local Spin Density Approximation) were shown in figures, which have been performed for Ce(++) using a program for the self consistent calculation based on a relativistic LSDA-DFT (Density Functional Theory) code. It was found that the charge density was almost independent of the spin states. It was suggested that the local exchange process can be assumed to occur inside an artificial ion, that is, SPP.

強相関効果を組み入れた新種の密度汎関数理論(DFT)の開発に基づいて提案したモデル密度汎関数を研究した。金属中の不純物としてCeを考え、Ceの4f電子が局在化すると仮定した。近藤-LDA(局所密度近似)汎関数により表現される系の数式を記述した。局所交換相互作用を定義するためにスピン依存擬ポテンシャル(SPP)を導入した。SPPはCeイオンの多重構造から構成される。相対論的LSDA(局所スピン密度近似)-DFTコードに基づいた自己無撞着計算用のプログラムを用いてCe(++)に対して実施した全電子相対論的LSDAの計算結果を図示した。電荷密度はスピン状態にほとんど影響を受けないことが分かった。局所交換過程は疑似イオン、すなわち、SPPの内部で発生すると仮定可能であることを示唆した。