Origin of the Anomalous Piezoelectric Response in Wurtzite ScxAl1-xN Alloys

被引:358
作者
Tasnadi, Ferenc [1 ]
Alling, Bjoern [1 ]
Hoeglund, Carina [1 ]
Wingqvist, Gunilla [1 ]
Birch, Jens [1 ]
Hultman, Lars [1 ]
Abrikosov, Igor A. [1 ]
机构
[1] Linkoping Univ, Dept Phys Chem & Biol, SE-58183 Linkoping, Sweden
关键词
POLARIZATION;
D O I
10.1103/PhysRevLett.104.137601
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
The origin of the anomalous, 400% increase of the piezoelectric coefficient in ScxAl1-xN alloys is revealed. Quantum mechanical calculations show that the effect is intrinsic. It comes from a strong change in the response of the internal atomic coordinates to strain and pronounced softening of C-33 elastic constant. The underlying mechanism is the flattening of the energy landscape due to a competition between the parent wurtzite and the so far experimentally unknown hexagonal phases of the alloy. Our observation provides a route for the design of materials with high piezoelectric response.
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页数:4
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共 21 条
[1]   Locally self-consistent Green's function approach to the electronic structure problem [J].
Abrikosov, IA ;
Simak, SI ;
Johansson, B ;
Ruban, AV ;
Skriver, HL .
PHYSICAL REVIEW B, 1997, 56 (15) :9319-9334
[2]   Enhancement of Piezoelectric Response in Scandium Aluminum Nitride Alloy Thin Films Prepared by Dual Reactive Cosputtering [J].
Akiyama, Morito ;
Kamohara, Toshihiro ;
Kano, Kazuhiko ;
Teshigahara, Akihiko ;
Takeuchi, Yukihiro ;
Kawahara, Nobuaki .
ADVANCED MATERIALS, 2009, 21 (05) :593-+
[3]   Optical and piezoelectric anomalies of ordered (Sc, Ga) N and (Sc, In) N ternaries [J].
Alsaad, A. ;
Ahmad, A. .
EUROPEAN PHYSICAL JOURNAL B, 2008, 65 (01) :65-77
[4]   Nonlinear macroscopic polarization in III-V nitride alloys [J].
Bernardini, F ;
Fiorentini, V .
PHYSICAL REVIEW B, 2001, 64 (08)
[5]   First-principles calculation of the piezoelectric tensor (d)over-left-right-arrow of III-V nitrides [J].
Bernardini, F ;
Fiorentini, V .
APPLIED PHYSICS LETTERS, 2002, 80 (22) :4145-4147
[6]   Spontaneous polarization and piezoelectric constants of III-V nitrides [J].
Bernardini, F ;
Fiorentini, V ;
Vanderbilt, D .
PHYSICAL REVIEW B, 1997, 56 (16) :10024-10027
[7]   PROJECTOR AUGMENTED-WAVE METHOD [J].
BLOCHL, PE .
PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979
[8]   Piezoelectric response and free-energy instability in the perovskite crystals BaTiO3, PbTiO3, and Pb(Zr,Ti)O3 [J].
Budimir, Marko ;
Damjanovic, Dragan ;
Setter, Nava .
PHYSICAL REVIEW B, 2006, 73 (17)
[9]   Properties of hexagonal ScN versus wurtzite GaN and InN [J].
Farrer, N ;
Bellaiche, L .
PHYSICAL REVIEW B, 2002, 66 (20) :2012031-2012034
[10]   QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials [J].
Giannozzi, Paolo ;
Baroni, Stefano ;
Bonini, Nicola ;
Calandra, Matteo ;
Car, Roberto ;
Cavazzoni, Carlo ;
Ceresoli, Davide ;
Chiarotti, Guido L. ;
Cococcioni, Matteo ;
Dabo, Ismaila ;
Dal Corso, Andrea ;
de Gironcoli, Stefano ;
Fabris, Stefano ;
Fratesi, Guido ;
Gebauer, Ralph ;
Gerstmann, Uwe ;
Gougoussis, Christos ;
Kokalj, Anton ;
Lazzeri, Michele ;
Martin-Samos, Layla ;
Marzari, Nicola ;
Mauri, Francesco ;
Mazzarello, Riccardo ;
Paolini, Stefano ;
Pasquarello, Alfredo ;
Paulatto, Lorenzo ;
Sbraccia, Carlo ;
Scandolo, Sandro ;
Sclauzero, Gabriele ;
Seitsonen, Ari P. ;
Smogunov, Alexander ;
Umari, Paolo ;
Wentzcovitch, Renata M. .
JOURNAL OF PHYSICS-CONDENSED MATTER, 2009, 21 (39)