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  Large piezoelectric response of quarternary wurtzite nitride alloys and its physical origin from first principles

Tholander, C., Tasnádi, F., Abrikosov, I. A., Hultman, L., Birch, J., & Alling, B. (2015). Large piezoelectric response of quarternary wurtzite nitride alloys and its physical origin from first principles. Physical Review B, 92(17): 174119. doi:10.1103/PhysRevB.92.174119.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002A-5A45-E Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002A-5A4A-4
Genre: Journal Article

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 Creators:
Tholander, Christopher1, Author              
Tasnádi, Ferenc2, Author              
Abrikosov, Igor A.3, Author              
Hultman, L.4, Author              
Birch, Jens4, Author              
Alling, Björn4, 5, Author              
Affiliations:
1Department of Physics, Chemistry and Biology (IFM), Linköping University, Linköping, Sweden, ou_persistent22              
2Department of Physics, Chemistry and Biology, Linköping University Linköping, Sweden, ou_persistent22              
3Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-58183 Linköping, Sweden, ou_persistent22              
4Department of Physics, Chemistry and Biology (IFM), Thin Film Physics Division, Linköping University, Linköping, Sweden, ou_persistent22              
5Adaptive Structural Materials (Simulation), Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863339              

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Free keywords: Film Resonator Technology; Total-Energy Calculations; Augmented-Wave Method; Thin-Films; Basis-SetPhysics;
 Abstract: The potential of quarternary wurtzite TMx/2Mx/2Al1-xN (TM = Ti, Zr, Hf; M = Mg, Ca, Zn) alloys for piezoelectric applications is investigated using first-principles calculations. All considered alloys show increased piezoelectric response compared to pure AlN, and competing with the best ternary system proven to date: ScAlN. (Zr, Hf)(x/2)(Mg, Ca)(x/2)Al1-xN alloys are particularly promising. Calculations reveal positive mixing enthalpies indicative for phase separating systems; their values are smaller compared to related nitride alloys, which still can be grown as metastable thin films. The wurtzite phase of the alloys is lowest in energy at least up to x = 0.5 and for Tix/2Znx/2Al1-xN in the full composition range. Moreover, calculations reveal that wurtzite TM0.5Zn0.5N (TM = Ti, Zr, Hf) are piezoelectric alloys with d(33,f) = 19.95, 29.89, and 24.65 pC/N respectively, up to six times that of AlN. Finally, we discuss the physical origin behind the increased piezoelectric response and show that the energy difference between tetrahedrally coordinated zinc-blende (B3) and the layered hexagonal (B-k) phases of the TM0.5M0.5N alloy can be used as a descriptor in a high-throughput search for complex wurtzite alloys with high piezoelectric response.

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Language(s): eng - English
 Dates: 2015-11-25
 Publication Status: Published in print
 Pages: 6
 Publishing info: -
 Table of Contents: -
 Rev. Method: -
 Degree: -

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Title: Physical Review B
  Abbreviation : Phys. Rev. B
Source Genre: Journal
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Publ. Info: Woodbury, NY : American Physical Society
Pages: - Volume / Issue: 92 (17) Sequence Number: 174119 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: /journals/resource/954925225008