A CDW MODEL FOR MX COMPLEXES - HARTREE-FOCK SCHEME OF GROUND-STATE

被引：0

作者：

FU, RT

HUANG, QF

SUN, X

FU, RL

机构：

[1] FUDAN UNIV,DEPT PHYS,SHANHAI 200433,PEOPLES R CHINA

[2] ACAD SINICA,SHANGHAI INST TECH PHYS,SHANGHAI 200083,PEOPLES R CHINA

来源：

COMMUNICATIONS IN THEORETICAL PHYSICS | 1994年 / 22卷 / 02期

关键词：

D O I：

10.1088/0253-6102/22/2/139

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We study the effects of screened Coulomb electron-electron interactions in halogen-bridged mixed-valence transition metal linear chain complexes (MX chains) applying lattice model with a double-well potential to simulate CDW ground state. With the periodicity of MX chain, we construct a complete set of orthogonal and normalized wave functions in view of the second-neighbor approximation. Starting from the restricted Hartree-Fock scheme, we diagnolize the Fock matrix analytically and calculate the LCAO-MO-SCF solutions. Our theory shows the dependence of charge transfer on the strength and screened coefficient of electron-electron interaction.

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页码：139 / 144

页数：6

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