A TIGHT-BINDING METHOD FOR THE EVALUATION OF THE TOTAL-ENERGY OF LARGE SYSTEMS

被引：2
|
作者：
MEHL, MJ
PAPACONSTANTOPOULOS, DA
COHEN, RE
机构：
[1] CARNEGIE INST WASHINGTON,GEOPHYS LAB,WASHINGTON,DC 20015
[2] CTR HIGH PRESSURE RES,WASHINGTON,DC 20015
来源：
INTERNATIONAL JOURNAL OF THERMOPHYSICS | 1995年 / 16卷 / 02期
关键词：
COPPER; FIRST PRINCIPLES CALCULATIONS; GOLD; METALS; MOLYBDENUM; NIOBIUM; SILVER; TIGHT BINDING; VACANCY FORMATION ENERGY;
D O I：
10.1007/BF01441916
中图分类号：
O414.1 [热力学];
学科分类号：
摘要：
A new tight-binding total energy method, suitable for the description of atomic systems containing hundreds of atoms, is described. The method is applied to the calculation of the vacancy-formation energy in the noble metals and several transition metals. The method agrees reasonably well with experiment, even though no information about the vacancies was used in constructing the tight-binding Hamiltonian.
引用
收藏
页码：503 / 510
页数：8
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