CALCULATION OF SURFACE STRESS IN A LINEAR COMBINATION OF ATOMIC ORBITALS REPRESENTATION

被引：35

作者：

FEIBELMAN, PJ

机构：

[1] Solid State Theory Division, Sandia National Laboratories, Albuquerque

来源：

PHYSICAL REVIEW B | 1994年 / 50卷 / 03期

关键词：

D O I：

10.1103/PhysRevB.50.1908

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A method is presented for separating ''bulk'' and ''surface'' contributions to the strain derivative of the total energy of a two-dimensionally periodic, several-layer slab. The method, involving a layerwise decomposition of the sums and integrals required to calculate the derivative, makes it possible to compute a surface stress via a single, linear combination of atomic orbitals slab calculation. Application to Al(111) yields a predicted tensile surface stress of magnitude 0.090 eV/angstrom2.

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页码：1908 / 1911

页数：4

相关论文

共 17 条

[1] GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD [J].

CEPERLEY, DM ;

ALDER, BJ .

PHYSICAL REVIEW LETTERS, 1980, 45 (07) :566-569

[2] PULAY-TYPE FORMULA FOR SURFACE STRESS IN A LOCAL-DENSITY-FUNCTIONAL, LINEAR COMBINATION OF ATOMIC ORBITALS, ELECTRONIC-STRUCTURE CALCULATION [J].

FEIBELMAN, PJ .

PHYSICAL REVIEW B, 1991, 44 (08) :3916-3925

[3] IMPURITY CALCULATIONS VIA A DISTORTED-WAVE MATRIX GREEN-FUNCTION METHOD [J].

FEIBELMAN, PJ .

PHYSICAL REVIEW B, 1992, 46 (23) :15416-15420

[4] GENERALIZED NORM-CONSERVING PSEUDOPOTENTIALS [J].

HAMANN, DR .

PHYSICAL REVIEW B, 1989, 40 (05) :2980-2987

[5] AL(111) REVISITED [J].

JONA, F ;

SONDERICKER, D ;

MARCUS, PM .

JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1980, 13 (08) :L155-L158

[6]

KERKER GP, 1980, J PHYS C SOLID STATE, V13, P1189

[7]

LUDQVIST S, 1983, THEORY INHOMOGENEOUS

[8] CALCULATIONS OF THE SURFACE STRESS TENSOR AND SURFACE-ENERGY OF THE (111) SURFACES OF IRIDIUM, PLATINUM AND GOLD [J].

NEEDS, RJ ;

MANSFIELD, M .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1989, 1 (41) :7555-7563

[9] CALCULATIONS OF THE SURFACE STRESS TENSOR AT ALUMINUM (111) AND (110) SURFACES [J].

NEEDS, RJ .

PHYSICAL REVIEW LETTERS, 1987, 58 (01) :53-56

[10] SURFACE STRESS OF ALUMINUM AND JELLIUM [J].

NEEDS, RJ ;

GODFREY, MJ .

PHYSICAL REVIEW B, 1990, 42 (17) :10933-10939