EXPERIMENTAL AND THEORETICAL INVESTIGATION OF THE CRYSTAL-STRUCTURE OF CUS

被引：57

作者：

GOTSIS, HJ ^{[1
]}

BARNES, AC ^{[1
]}

STRANGE, P ^{[1
]}

机构：

[1] RUTHERFORD APPLETON LAB,DIV NEUTRON,DIDCOT OX11 0QX,OXON,ENGLAND

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 1992年 / 4卷 / 50期

关键词：

D O I：

10.1088/0953-8984/4/50/034

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The crystal structure of CuS has been confirmed experimentally using the powder diffraction method on the high-resolution powder diffractometer at the Rutherford-Appleton Laboratory. The observed crystal structure is P6(3)/mmc. Standard density functional calculations on CuS on a variety of crystal structures are also reported. The calculations also predict P6(3)/mmc as the stable crystal structure. On the basis of the agreement between theory and experiment we are able to discuss the details of the bonding in this material.

引用

页码：10461 / 10468

页数：8

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