Prediction of possible high-pressure phases of Cu3N

被引：7

作者：

Cancarevic, Z ^{[1
]}

Schön, JC ^{[1
]}

Jansen, M ^{[1
]}

机构：

[1] Max Planck Inst Festkorperforsch, D-70506 Stuttgart, Germany

来源：

ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE | 2005年 / 631卷 / 6-7期

关键词：

copper nitride; high-pressure structure; structure prediction; energy landscape;

D O I：

10.1002/zaac.200400542

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The possibility of Cu3N in the form of high-pressure phases has been investigated by theoretical methods. Structure candidates that had been found during the investigation of the enthalphy landscapes of various nitridic M3N-type compounds have been locally optimized within the Hartree-Fock and DFT-approximation. It is found that at high pressures several phases might be stable, with the most likely transition to occur from the experimentally observed low-pressure phase (ReO3-type) to the Li3P-type, the alpha-UO3-type or the I-K3N-type at about 25-35 GPa.

引用

页码：1167 / 1171

页数：5

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[No title captured]

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