ORIGIN OF MINIMUM IN TOTAL ENERGY CURVE OF DIAMOND USING EXTENDED HUCKEL THEORY

被引:8
作者
LANNOO, M [1 ]
机构
[1] INST SUPER ELECTR N,CNRS,LAB PHYS SOLIDES,LILLE 59,FRANCE
来源
JOURNAL DE PHYSIQUE | 1972年 / 33卷 / 11-1期
关键词
D O I
10.1051/jphys:019720033011-120110500
中图分类号
学科分类号
摘要
引用
收藏
页码:1105 / 1113
页数:9
相关论文
共 11 条
[1]   EXTENDED HUCKEL THEORY + MOLECULAR HARTREE-FOCK SCF THEORY [J].
BOER, FP ;
NEWTON, MD ;
LIPSCOMB, WN .
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 1964, 52 (04) :890-&
[2]   ON ELECTRONIC STRUCTURE OF LIQUID TRANSITIONAL METALS [J].
CYROTLACKMANN, F .
ADVANCES IN PHYSICS, 1967, 16 (63) :393-+
[4]  
GOODISMAN J, 1968, J AM CHEM SOC, V91, P6552
[5]   AN EXTENDED HUCKEL THEORY .I. HYDROCARBONS [J].
HOFFMANN, R .
JOURNAL OF CHEMICAL PHYSICS, 1963, 39 (06) :1397-&
[6]   TABLES OF INTEGRALS USEFUL FOR THE CALCULATIONS OF MOLECULAR ENERGIES .3. [J].
KOTANI, M ;
ISHIGURO, E ;
HIJIKATA, K ;
NAKAMURA, T ;
AMEMIYA, A .
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 1953, 8 (04) :463-476
[7]   LINEAR COMBINATION OF ATOMIC ORBITAL-MOLECULAR ORBITAL TREATMENT OF DEEP DEFECT LEVEL IN A SEMICONDUCTOR - NITROGEN IN DIAMOND [J].
MESSMER, RP ;
WATKINS, GD .
PHYSICAL REVIEW LETTERS, 1970, 25 (10) :656-+
[8]   CALCULATION OF PHYSICAL PROPERTIES OF SOLIDS BY EXTENDED HUCKEL THEORY [J].
MOORE, EB ;
CARLSON, CM .
PHYSICAL REVIEW B, 1971, 4 (06) :2063-&
[9]   MOLECULAR ORBITALS FOR ORGANIC SYSTEMS PARAMETRIZED FROM SCF MODEL CALCULATIONS [J].
NEWTON, MD ;
BOER, FP ;
LIPSCOMB, WN .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1966, 88 (11) :2367-+
[10]   MOLECULAR ORBITAL THEORY FOR LARGE MOLECULES . APPROXIMATION OF SCF LCAO HAMILTONIAN MATRIX [J].
NEWTON, MD ;
BOER, FP ;
LIPSCOMB, WN .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1966, 88 (11) :2353-&