Half-Heusler Semiconductors as Piezoelectrics

被引：202

作者：

Roy, Anindya ^{[1
]}

Bennett, Joseph W. ^{[1
]}

Rabe, Karin M. ^{[1
]}

Vanderbilt, David ^{[1
]}

机构：

[1] Rutgers State Univ, Dept Phys & Astron, Piscataway, NJ 08854 USA

来源：

PHYSICAL REVIEW LETTERS | 2012年 / 109卷 / 03期

关键词：

FUNCTIONAL PERTURBATION-THEORY; CRYSTAL-STRUCTURE; PSEUDOPOTENTIALS; 1ST-PRINCIPLES;

D O I：

10.1103/PhysRevLett.109.037602

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We use a first-principles rational-design approach to demonstrate the potential of semiconducting half-Heusler compounds as a previously unrecognized class of piezoelectric materials. We perform a high-throughput scan of a large number of compounds, testing for insulating character and calculating structural, dielectric, and piezoelectric properties. Our results provide guidance for the experimental realization and characterization of high-performance materials in this class that may be suitable for practical applications.

引用

页数：5

共 27 条

[1]

[Anonymous], 1988, International series of monographs on physics

[2] An Alternative Approach to Improve the Thermoelectric Properties of Half-Heusler Compounds [J].

Balke, Benjamin ;

Barth, Joachim ;

Schwall, Michael ;

Fecher, Gerhard H. ;

Felser, Claudia .

JOURNAL OF ELECTRONIC MATERIALS, 2011, 40 (05) :702-706

[3] Phonons and related crystal properties from density-functional perturbation theory [J].

Baroni, S ;

de Gironcoli, S ;

Dal Corso, A ;

Giannozzi, P .

REVIEWS OF MODERN PHYSICS, 2001, 73 (02) :515-562

[4] New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design [J].

Belsky, A ;

Hellenbrandt, M ;

Karen, VL ;

Luksch, P .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 2002, 58 :364-369

[5]

Chadov S, 2010, NAT MATER, V9, P541, DOI [10.1038/NMAT2770, 10.1038/nmat2770]

[6] NEW CLASS OF MATERIALS - HALF-METALLIC FERROMAGNETS [J].

DEGROOT, RA ;

MUELLER, FM ;

VANENGEN, PG ;

BUSCHOW, KHJ .

PHYSICAL REVIEW LETTERS, 1983, 50 (25) :2024-2027

[7] Spintronics: A challenge for materials science and solid-state chemistry [J].

Felser, Claudia ;

Fecher, Gerhard H. ;

Balke, Benjamin .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2007, 46 (05) :668-699

[8] Predicting crystal structure by merging data mining with quantum mechanics [J].

Fischer, Christopher C. ;

Tibbetts, Kevin J. ;

Morgan, Dane ;

Ceder, Gerbrand .

NATURE MATERIALS, 2006, 5 (08) :641-646

[9] 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

[10] A brief introduction to the ABINIT software package [J].

Gonze, X ;

Rignanese, GM ;

Verstraete, M ;

Beuken, JM ;

Pouillon, Y ;

Caracas, R ;

Jollet, F ;

Torrent, M ;

Zerah, G ;

Mikami, M ;

Ghosez, P ;

Veithen, M ;

Raty, JY ;

Olevano, V ;

Bruneval, F ;

Reining, L ;

Godby, R ;

Onida, G ;

Hamann, DR ;

Allan, DC .

ZEITSCHRIFT FUR KRISTALLOGRAPHIE, 2005, 220 (5-6) :558-562

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