Inverse versus normal NiAs structures as high-pressure phases of FeO and MnO

被引:62
作者
Fang, Z
Terakura, K
Sawada, H
Miyazaki, T
Solovyev, I
机构
[1] JRCAT, Angstrom Technol Partnership, Ibaraki, Osaka 305, Japan
[2] JRCAT, Natl Inst Adv Interdisciplinary Res, Ibaraki, Osaka 305, Japan
[3] Natl Res Inst Met, Ibaraki, Osaka 305, Japan
关键词
D O I
10.1103/PhysRevLett.81.1027
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
The phase stability of FeO and MnO under high pressure was studied with the first-principles calculations. Our results predict that the high-pressure phase of MnO is a metallic normal NiAs (B8) structure, while that of FeO is the inverse B8 structure (iB8). No materials have ever been known to take the iB8 structure. The novel feature of the iB8 FeO is that the system should be a band insulator in the antiferromagnetic state. Analysis of x-ray diffraction experiments provides further support to the present theoretical prediction for both FeO and MnO.
引用
收藏
页码:1027 / 1030
页数:4
相关论文
共 21 条
[1]   LINEAR METHODS IN BAND THEORY [J].
ANDERSEN, OK .
PHYSICAL REVIEW B, 1975, 12 (08) :3060-3083
[2]   Magnetic collapse in transition metal oxides at high pressure: Implications for the Earth [J].
Cohen, RE ;
Mazin, II ;
Isaak, DG .
SCIENCE, 1997, 275 (5300) :654-657
[3]  
FANG Z, IN PRESS
[4]   Mott transition in degenerate Hubbard models: Application to doped fullerenes [J].
Gunnarsson, O ;
Koch, E ;
Martin, RM .
PHYSICAL REVIEW B, 1996, 54 (16) :11026-11029
[5]   PHASE-STABILITY OF WUSTITE AT HIGH-PRESSURE FROM 1ST-PRINCIPLES LINEARIZED AUGMENTED PLANE-WAVE CALCULATIONS [J].
ISAAK, DG ;
COHEN, RE ;
MEHL, MJ ;
SINGH, DJ .
PHYSICAL REVIEW B, 1993, 47 (13) :7720-7731
[6]   EQUATIONS OF STATE OF FEO AND CAO [J].
JEANLOZ, R ;
AHRENS, TJ .
GEOPHYSICAL JOURNAL OF THE ROYAL ASTRONOMICAL SOCIETY, 1980, 62 (03) :505-+
[7]   STATIC COMPRESSION OF MNO MANGANOSITE TO 60 GPA [J].
JEANLOZ, R ;
RUDY, A .
JOURNAL OF GEOPHYSICAL RESEARCH-SOLID EARTH AND PLANETS, 1987, 92 (B11) :11433-11436
[8]   HIGH-PRESSURE METALLIZATION OF FEO AND IMPLICATIONS FOR THE EARTH CORE [J].
KNITTLE, E ;
JEANLOZ, R .
GEOPHYSICAL RESEARCH LETTERS, 1986, 13 (13) :1541-1544
[9]   METALLIZATION OF FE0.94O AT ELEVATED PRESSURES AND TEMPERATURES OBSERVED BY SHOCK-WAVE ELECTRICAL-RESISTIVITY MEASUREMENTS [J].
KNITTLE, E ;
JEANLOZ, R ;
MITCHELL, AC ;
NELLIS, WJ .
SOLID STATE COMMUNICATIONS, 1986, 59 (07) :513-515
[10]  
Kondo T., 1998, REV HIGH PRESS SCI T, V7, P148, DOI [10.4131/jshpreview.7.148, DOI 10.4131/JSHPREVIEW.7.148]