Temperature and composition dependence of short-range order and entropy, and statistics of bond length: the semiconductor alloy (GaN)1-x(ZnO)x

被引：5

作者：

Liu, Jian ^{[1
]}

Pedroza, Luana S. ^{[1
]}

Misch, Carissa ^{[2
]}

Fernandez-Serra, Maria V. ^{[1
]}

Allen, Philip B. ^{[1
]}

机构：

[1] SUNY Stony Brook, Dept Phys & Astron, Stony Brook, NY 11794 USA

[2] Smith Coll, Northampton, MA 01063 USA

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2014年 / 26卷 / 27期

关键词：

semiconductor alloy; short-range order; bond-length distribution; DENSITY-FUNCTIONAL THEORY; TOTAL-ENERGY; PHOTOCATALYST; MISMATCH; DRIVEN; WATER; MODEL;

D O I：

10.1088/0953-8984/26/27/274204

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We present total energy and force calculations for the (GaN)(1-x)(ZnO)(x) alloy. Site-occupancy configurations are generated from Monte Carlo (MC) simulations, on the basis of a cluster expansion model proposed in a previous study. Local atomic coordinate relaxations of surprisingly large magnitude are found via density-functional calculations using a 432-atom periodic supercell, for three representative configurations at x = 0.5. These are used to generate bond-length distributions. The configurationally averaged composition-and temperature-dependent short-range order (SRO) parameters of the alloys are discussed. The entropy is approximated in terms of pair distribution statistics and thus related to SRO parameters. This approximate entropy is compared with accurate numerical values from MC simulations. An empirical model for the dependence of the bond length on the local chemical environments is proposed.

引用

页数：9

共 30 条

[1]

Alam A, 2011, PHYS REV B, V83, DOI [10.1103/PhysRevB.83.054201, 10.1103/PhysRevB.84.224309]

[2] Bond-length distribution in tetrahedral versus octahedral semiconductor alloys: The case of Ga1-xInxN [J].

Bellaiche, L ;

Wei, SH ;

Zunger, A .

PHYSICAL REVIEW B, 1997, 56 (21) :13872-13877

[3] LENGTH MISMATCH IN RANDOM SEMICONDUCTOR ALLOYS .2. STRUCTURAL CHARACTERIZATION OF PSEUDOBINARIES [J].

CAI, Y ;

THORPE, MF .

PHYSICAL REVIEW B, 1992, 46 (24) :15879-15886

[4] LENGTH MISMATCH IN RANDOM SEMICONDUCTOR ALLOYS .1. GENERAL-THEORY FOR QUATERNARIES [J].

CAI, Y ;

THORPE, MF .

PHYSICAL REVIEW B, 1992, 46 (24) :15872-15878

[5] Bridging the gap between atomic microstructure and electronic properties of alloys: The case of (In,Ga)N [J].

Chan, J. A. ;

Liu, J. Z. ;

Zunger, Alex .

PHYSICAL REVIEW B, 2010, 82 (04)

[6] DENSITY-FUNCTIONAL THEORY APPLIED TO PHASE-TRANSFORMATIONS IN TRANSITION-METAL ALLOYS [J].

CONNOLLY, JWD ;

WILLIAMS, AR .

PHYSICAL REVIEW B, 1983, 27 (08) :5169-5172

[7]

COWLEY JM, 1965, PHYS REV, V138, P1384

[8] AN APPROXIMATE THEORY OF ORDER IN ALLOYS [J].

COWLEY, JM .

PHYSICAL REVIEW, 1950, 77 (05) :669-675

[9] Distribution of cations in wurtzitic InxGa1-xN and InxAl1-xN alloys: Consequences for energetics and quasiparticle electronic structures [J].

de Carvalho, Luiz Claudio ;

Schleife, Andre ;

Furthmueller, Juergen ;

Bechstedt, Friedhelm .

PHYSICAL REVIEW B, 2012, 85 (11)

[10]

De Fontaine D, 1994, SOLID STATE PHYS, V47

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