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

共 36 条

[1]

[Anonymous], 1934, RAUMCHEMIE FESTEN ST

[2]

[Anonymous], ANGEW CHEM

[3]

[Anonymous], ANGEW CHEM INT EDIT

[4]

Bader R.F. W., 1995, Atoms in Molecules: A Quantum Theory

[5] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[6]

Beister H. J., 1988, Angew. Chem., V100, P1116

[7] PHASE-TRANSFORMATIONS OF LITHIUM NITRIDE UNDER PRESSURE [J].

BEISTER, HJ ;

HAAG, S ;

KNIEP, R ;

STROSSNER, K ;

SYASSEN, K .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, 1988, 27 (08) :1101-1103

[8] Volume chemistry of nitrogen in binary metal nitrides and subnitrides [J].

Bronger, W ;

Kniep, R ;

Kohout, M .

ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 2004, 630 (01) :117-121

[9]

Cancarevic ZP, 2004, MATER SCI FORUM, V453-454, P71, DOI 10.4028/www.scientific.net/MSF.453-454.71

[10] Synthesis and structure of K3N [J].

Fischer, D ;

Cancarevic, Z ;

Schön, JC ;

Jansen, M .

ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 2004, 630 (01) :156-160

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