Multipole Theory of the Polarization of Solids by Point Defects. III. Transition Energy Calculations, the Approximation of Non‐Point Charges
作者:
L. N. Kantorovich,
期刊:
physica status solidi (b)
(WILEY Available online 1986)
卷期:
Volume 137,
issue 1
页码: 229-240
ISSN:0370-1972
年代: 1986
DOI:10.1002/pssb.2221370125
出版商: WILEY‐VCH Verlag
数据来源: WILEY
摘要:
AbstractThe method developed in Parts I, II for calculating the polarization energy of crystals by point defects self‐consistently with their electronic structure is extended. (i) Along with the initial (e.g. ground) state the final (e.g. excited) electronic state of the crystal containing the defect and the corresponding vertical transition energy is considered. (ii) The uncompensated charge density simulating the defect and its neighbourhood is treated now by a set of non‐point charges. (iii) The polarization potential is calculated. This generalized method may be useful for self‐consistent calculations of a wide class of actual point defects in ionic s
点击下载:
PDF
(700KB)
返 回