THE COHESIVE ENERGY AND BAND-STRUCTURE OF BLACK PHOSPHORUS

被引：6

作者：

NOLANG, B ^{[1
]}

ERIKSSON, O ^{[1
]}

JOHANSSON, B ^{[1
]}

机构：

[1] UNIV UPPSALA,DEPT PHYS,CONDENSED MATTER THEORY GRP,S-75121 UPPSALA,SWEDEN

来源：

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 1990年 / 51卷 / 09期

关键词：

band gap of; band structure of; Black phosphorus; bonding in; total energy of;

D O I：

10.1016/0022-3697(90)90061-J

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The Linear Muffin Tin Orbital (LMTO) method is used to calculate the band structure and the cohesive energy of black phosphorus. The modelling of the structure includes cases where "empty spheres" have been added and which improve the results for a number of properties. From the total valence energies of black phosphorus and free phosphorus atoms the cohesive energy is calculated to be 0.426 and 0.245 Rydberg for the cases without and with empty spheres, respectively. These values can be compared with the experimental value of the heat of evaporation of phosphorus which is 0.253 Rydberg. Other quantities calculated are the equilibrium cell volume, the bulk modulus, and the radial electron charge density. © 1990.

引用

页码：1025 / 1032

页数：8

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