H-POINT PHONON IN MOLYBDENUM - SUPERLINEARIZED AUGMENTED-PLANE-WAVE CALCULATIONS

被引：24

作者：

SINGH, D ^{[1
]}

KRAKAUER, H ^{[1
]}

机构：

[1] COLL WILLIAM & MARY,WILLIAMSBURG,VA 23185

来源：

PHYSICAL REVIEW B | 1991年 / 43卷 / 02期

关键词：

D O I：

10.1103/PhysRevB.43.1441

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Local-density-approximation calculations of the H-point phonon frequency of molybdenum were carried out using a new superlinearized augmented-plane-wave basis. The calculated frequency is in quite good agreement with experiment. This indicates that the effect of the many-body renormalization of the electronic states near the Fermi energy on this frequency is smaller than previously suggested. The superlinearized basis and its use to circumvent computational difficulties associated with extended semicore states such as the 4p state of molybdenum is described.

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页码：1441 / 1445

页数：5

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共 24 条

[1] LINEAR METHODS IN BAND THEORY [J].

ANDERSEN, OK .

PHYSICAL REVIEW B, 1975, 12 (08) :3060-3083

[2] MEAN-VALUE POINT IN BRILLOUIN ZONE [J].

BALDERESCHI, A .

PHYSICAL REVIEW B, 1973, 7 (12) :5212-5215

[3] SPECIAL POINTS IN BRILLOUIN ZONE [J].

CHADI, DJ ;

COHEN, ML .

PHYSICAL REVIEW B, 1973, 8 (12) :5747-5753

[4] CALCULATIONS FOR THE TRANSVERSE N-POINT PHONONS IN BCC ZR, NB, AND MO [J].

CHEN, Y ;

FU, CL ;

HO, KM ;

HARMON, BN .

PHYSICAL REVIEW B, 1985, 31 (10) :6775-6778

[5] 1ST-PRINCIPLES CALCULATION OF THE EQUILIBRIUM GROUND-STATE PROPERTIES OF TRANSITION-METALS - APPLICATIONS TO NB AND MO [J].

FU, CL ;

HO, KM .

PHYSICAL REVIEW B, 1983, 28 (10) :5480-5486

[6] RENORMALIZATION OF THE H-POINT PHONON ANOMALY IN MOLYBDENUM [J].

FU, CL ;

HO, KM ;

HARMON, BN ;

LIU, SH .

PHYSICAL REVIEW B, 1983, 28 (06) :2957-2961

[7] SEMICONDUCTOR CHARGE-DENSITIES WITH HARD-CORE AND SOFT-CORE PSEUDOPOTENTIALS [J].

HAMANN, DR .

PHYSICAL REVIEW LETTERS, 1979, 42 (10) :662-665

[8] EXPLICIT LOCAL EXCHANGE-CORRELATION POTENTIALS [J].

HEDIN, L ;

LUNDQVIS.BI .

JOURNAL OF PHYSICS PART C SOLID STATE PHYSICS, 1971, 4 (14) :2064-&

[9] VIBRATIONAL FREQUENCIES AND STRUCTURAL-PROPERTIES OF TRANSITION-METALS VIA TOTAL-ENERGY CALCULATIONS [J].

HO, KM ;

FU, CL ;

HARMON, BN ;

WEBER, W ;

HAMANN, DR .

PHYSICAL REVIEW LETTERS, 1982, 49 (09) :673-676

[10] VIBRATIONAL FREQUENCIES VIA TOTAL-ENERGY CALCULATIONS - APPLICATIONS TO TRANSITION-METALS [J].

HO, KM ;

FU, CL ;

HARMON, BN .

PHYSICAL REVIEW B, 1984, 29 (04) :1575-1587