NITROGEN VACANCY AND CHEMICAL BONDING IN SUBSTOICHIOMETRIC VANADIUM NITRIDE

被引：24

作者：

SKALA, L

CAPKOVA, P

机构：

[1] Fac. of Math. and Phys., Charles Univ., Prague

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 1990年 / 2卷 / 42期

关键词：

D O I：

10.1088/0953-8984/2/42/007

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The effect of the nitrogen vacancy on the bonding in the VNx crystal is investigated by means of the CNDO/2 cluster calculations. It is shown that the existence of the N vacancy leads to local lattice relaxation and rearrangement of the interatomic bonds in its neighbourhood. One of the most interesting results is the appearance of strong V-V bonds through the vacancy site. The presence of the vacancy leads to the lowering of the total energy of the cluster and stabilization of the defect phase.

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页码：8293 / 8301

页数：9

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