Possible Way To Describe Breit's Interaction in Solids Composed From Heavy Elements

Kutepov, A L

关键词: ELECTRONIC STRUCTURE;    ELECTRONS;    FUNCTIONALS;    MATRIX ELEMENTS;    QUANTUM ELECTRODYNAMICS;    SLATER METHOD;    WAVE FUNCTIONS;   

DOI  :  10.2172/950090
RP-ID  :  LLNL-TR-411243
PID  :  OSTI ID: 950090
Others  :  TRN: US200910%%172

学科分类：材料科学（综合）

美国|英语

来源: SciTech Connect

【 摘 要 】

The report describes a theoretical procedure which could help evaluate the effect of quantum electrodynamic corrections on the electronic structure of crystals consisting of heavy elements. The procedure uses the effective Breit interaction as correction to traditional Coulomb interaction between electrons in non-relativistic theory. A number of other simplifying assumptions were made since even such a simplified consideration of quantum electrodynamic effects in crystals is a great challenge. These are as follows: (1) Exchange and correlation effects from the nonrelativistic interaction (the Coulomb term) between electrons are described within Density Functional Theory (DFT). (2) The Breit correction is on at the phase which involves the calculation of matrix elements between basis functions which define the single-electron spectrum of a crystal. In order to calculate the contribution from the Breit correction, the total wave function of electrons in the crystal is approximated by one Slater determinant consisting of the single-electron DFT-orbitals. (3) Only local matrix elements (i.e., the part of the two-electron integral for which both coordinate arguments belong to one and the same muffin-tin sphere) are considered.