Structure and phonons of ZnGeN2 -: art. no. 155202

被引：37

作者：

Lambrecht, WRL ^{[1
]}

Alldredge, E

Kim, K

机构：

[1] Case Western Reserve Univ, Dept Phys, Cleveland, OH 44106 USA

[2] Natl Renewable Energy Lab, Golden, CO 80401 USA

来源：

PHYSICAL REVIEW B | 2005年 / 72卷 / 15期

关键词：

D O I：

10.1103/PhysRevB.72.155202

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

First-principles calculations of the structural relaxation and the phonons at Gamma are presented for ZnGeN2 and compared with those in GaN in terms of Brillouin zone folding effects. Excellent agreement is obtained between various computational methods and experimental data for the structure. Good agreement is obtained with the published experimental Raman spectrum, which shows a superposition of various modes due to limited resolution and significant effects due to second harmonic modes. The Zn-N and Ge-N bond relaxations are found to strongly influence the phonon spectrum at Gamma by widening the range of optical modes.

引用

页数：6

共 25 条

[1] Ab initio phonon dispersions of wurtzite AlN, GaN, and InN [J].

Bungaro, C ;

Rapcewicz, K ;

Bernholc, J .

PHYSICAL REVIEW B, 2000, 61 (10) :6720-6725

[2] REFRACTIVE INDEX OF GAN [J].

EJDER, E .

PHYSICA STATUS SOLIDI A-APPLIED RESEARCH, 1971, 6 (02) :445-&

[3] Raman frequencies and angular dispersion of polar modes in aluminum nitride and gallium nitride [J].

Filippidis, L ;

Siegle, H ;

Hoffmann, A ;

Thomsen, C ;

Karch, K ;

Bechstedt, F .

PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 1996, 198 (02) :621-627

[4] Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory [J].

Fuchs, M ;

Scheffler, M .

COMPUTER PHYSICS COMMUNICATIONS, 1999, 119 (01) :67-98

[5] ABINITIO CALCULATION OF PHONON DISPERSIONS IN SEMICONDUCTORS [J].

GIANNOZZI, P ;

DE GIRONCOLI, S ;

PAVONE, P ;

BARONI, S .

PHYSICAL REVIEW B, 1991, 43 (09) :7231-7242

[6] Dynamical matrices, born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory [J].

Gonze, X ;

Lee, C .

PHYSICAL REVIEW B, 1997, 55 (16) :10355-10368

[7] First-principles responses of solids to atomic displacements and homogeneous electric fields: Implementation of a conjugate-gradient algorithm. [J].

Gonze, X .

PHYSICAL REVIEW B, 1997, 55 (16) :10337-10354

[8] First-principles computation of material properties: the ABINIT software project [J].

Gonze, X ;

Beuken, JM ;

Caracas, R ;

Detraux, F ;

Fuchs, M ;

Rignanese, GM ;

Sindic, L ;

Verstraete, M ;

Zerah, G ;

Jollet, F ;

Torrent, M ;

Roy, A ;

Mikami, M ;

Ghosez, P ;

Raty, JY ;

Allan, DC .

COMPUTATIONAL MATERIALS SCIENCE, 2002, 25 (03) :478-492

[9] INHOMOGENEOUS ELECTRON-GAS [J].

RAJAGOPAL, AK ;

CALLAWAY, J .

PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919

[10] Ab initio lattice dynamics of BN and AIN: Covalent versus ionic forces [J].

Karch, K ;

Bechstedt, F .

PHYSICAL REVIEW B, 1997, 56 (12) :7404-7415

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