IRON AT HIGH-PRESSURE - LINEARIZED-AUGMENTED-PLANE-WAVE COMPUTATIONS IN THE GENERALIZED-GRADIENT APPROXIMATION

被引：220

作者：

STIXRUDE, L

COHEN, RE

SINGH, DJ

机构：

[1] CARNEGIE INST WASHINGTON,GEOPHYS LAB,WASHINGTON,DC 20015

[2] CARNEGIE INST WASHINGTON,CTR HIGH PRESSURE RES,WASHINGTON,DC 20015

[3] USN,RES LAB,COMPLEX SYST THEORY BRANCH,WASHINGTON,DC 20375

来源：

PHYSICAL REVIEW B | 1994年 / 50卷 / 09期

关键词：

D O I：

10.1103/PhysRevB.50.6442

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

General potential linearized-augmented-plane-wave computations using the generalized-gradient approximation (GGA) of Perdew and Wang (PW-II) show excellent agreement with the measured equations of state of bcc and hcp phases to over 300 GPa, the bcc to hcp phase transition pressure, and the bcc magnetic moment. The results are a significant improvement over the local-spin-density approximation and the earlier PW-1 GGA functional. The bcc phase is mechanically unstable at high pressure with respect to a tetragonal strain, and is thus unlikely to exist in the earth's inner core.

引用

收藏

页码：6442 / 6445

页数：4

相关论文

共 36 条

[31] Projector Augmented Wave Method with Gauss-Type Atomic Orbital Basis: Implementation of the Generalized Gradient Approximation and Mesh Grid Quadrature [J].

Xiong, Xiao-Gen ;

Sugiura, Akira ;

Yanai, Takeshi .

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2020, 16 (08) :4883-4898

[32] Corrosion inhibition of API 5L X-52 pipeline steel in oilfield acidizing solution by gentamicin and sulfamethoxazole: experimental, plane-wave density functional theory (PWDFT) and the generalized-gradient approximation (GGA) simulations [J].

Abeng, F. E. ;

Ikpi, M. E. ;

Okafor, P. C. ;

Anadebe, V. C. ;

Chukwuike, V. I. ;

Uwakwe, K. J. ;

Ikeuba, A. I. ;

Okafor, N. A. ;

Anaekwe, N. O. .

JOURNAL OF ADHESION SCIENCE AND TECHNOLOGY, 2022, 36 (22) :2438-2461

[33] SELF-CONSISTENT FULL-POTENTIAL LINEARIZED-AUGMENTED-PLANE-WAVE LOCAL-DENSITY ELECTRONIC-STRUCTURE STUDIES OF MAGNETISM AND SUPERCONDUCTIVITY IN C15 COMPOUNDS - ZRZN2 AND ZRV2 [J].

HUANG, MC ;

JANSEN, HJF ;

FREEMAN, AJ .

PHYSICAL REVIEW B, 1988, 37 (07) :3489-3496

[34] SELF-INTERACTION CORRECTION TO THE LOCAL-DENSITY APPROXIMATION IN THE CALCULATION OF THE ENERGY-BAND GAPS OF SEMICONDUCTORS BASED ON THE FULL-POTENTIAL LINEARIZED AUGMENTED-PLANE-WAVE METHOD [J].

HAMADA, N ;

OHNISHI, S .

PHYSICAL REVIEW B, 1986, 34 (12) :9042-9044

[35] Full-potential linearized augmented plane-wave method for one-dimensional systems:: Gold nanowire and iron monowires in a gold tube -: art. no. 045402 [J].

Mokrousov, Y ;

Bihlmayer, G ;

Blügel, S .

PHYSICAL REVIEW B, 2005, 72 (04)

[36] VOLUME DEPENDENCE OF SPIN-ORBIT SPLITTING IN REPRESENTATIVE SEMICONDUCTORS FROM HIGH-PRESSURE ELECTROREFLECTIVITY MEASUREMENTS AND RELATIVISTIC ORTHOGONALIZED-PLANE-WAVE CALCULATIONS [J].

MELZ, PJ ;

ORTENBURGER, IB .

PHYSICAL REVIEW B-SOLID STATE, 1971, 3 (10) :3257-+

← 1 2 3 4 →