Calculation of Debye-Waller Temperature Factors for GaAs

被引：0

作者：

Schowalter, M. ^{[1
]}

Rosenauer, A. ^{[1
]}

Titantah, J. T. ^{[2
]}

Lamoen, D. ^{[2
]}

机构：

[1] Univ Bremen, Inst Festkorperphys, Otto Hahn Allee 1, D-28359 Bremen, Germany

[2] Univ Antwerp, Dept Phys, Theoret Study matter, B-2020 Antwerp, Belgium

来源：

MICROSCOPY OF SEMICONDUCTING MATERIALS 2007 | 2008年 / 120卷

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中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

In this work we calculated the Debye-Waller factors (DWFs) of GaAs in the temperature range from 0.001 K up to 1000 K. The resulting temperature dependence is fitted using an approach outlined in the paper. For the calculation of the DWFs the phonon frequencies in GaAs were deduced from Hellmann-Feynman forces computed from supercells within the density functional theory approach. The calculated frequencies are compared with experimentally measured frequencies.

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页码：195 / +

页数：2

相关论文

共 10 条

[1]

Blaha P., 2001, WIEN2K

[2] RELATIVISTIC HARTREE-FOCK X-RAY AND ELECTRON SCATTERING FACTORS [J].

DOYLE, PA ;

TURNER, PS .

ACTA CRYSTALLOGRAPHICA SECTION A-CRYSTAL PHYSICS DIFFRACTION THEORETICAL AND GENERAL CRYSTALLOGRAPHY, 1968, A 24 :390-&

[3] Parameterization of the temperature dependence of the Debye-Waller factors [J].

Gao, HX ;

Peng, LM .

ACTA CRYSTALLOGRAPHICA SECTION A, 1999, 55 :926-932

[4] Measurement of Debye-Waller factors by electron precession [J].

Midgley, PA ;

Sleight, ME ;

Saunders, M ;

Vincent, R .

ULTRAMICROSCOPY, 1998, 75 (02) :61-67

[5] First-principles determination of the soft mode in cubic ZrO2 [J].

Parlinski, K ;

Li, ZQ ;

Kawazoe, Y .

PHYSICAL REVIEW LETTERS, 1997, 78 (21) :4063-4066

[6] DEBYE-WALLER FACTORS OF ZINC-BLEND-STRUCTURE MATERIALS - A LATTICE DYNAMICAL COMPARISON [J].

REID, JS .

ACTA CRYSTALLOGRAPHICA SECTION A, 1983, 39 (JAN) :1-13

[7] First-principles calculations of 002 structure factors for electron scattering in strained InxGa1-xAs -: art. no. 085326 [J].

Rosenauer, A ;

Schowalter, M ;

Glas, F ;

Lamoen, D .

PHYSICAL REVIEW B, 2005, 72 (08)

[8] Comparison of experimental and theoretical structure amplitudes and valence charge densities of GaAs [J].

Stahn, J ;

Mohle, M ;

Pietsch, U .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1998, 54 :231-239

[9] PHONON-DISPERSION IN GAAS [J].

STRAUCH, D ;

DORNER, B .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1990, 2 (06) :1457-1474

[10] DEBYE-WALLER FACTOR FOR ZINC-BLENDE-TYPE CRYSTALS [J].

VETELINO, JF ;

GAUR, SP ;

MITRA, SS .

PHYSICAL REVIEW B, 1972, 5 (06) :2360-&