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Strong piezoelectri...
Strong piezoelectric response in stable TiZnN2, ZrZnN2, and HfZnN2 found by ab initio high-throughput approach
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- Tholander, Christopher (författare)
- Linköpings universitet,Tunnfilmsfysik,Tekniska fakulteten
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- Andersson, C. B. A. (författare)
- Linköpings universitet,Tunnfilmsfysik,Tekniska fakulteten
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- Armiento, Rickard (författare)
- Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten
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- Tasnadi, Ferenc (författare)
- Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten
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- Alling, Björn (författare)
- Linköpings universitet,Tunnfilmsfysik,Tekniska fakulteten,Max Planck Institute Eisenforsch GmbH, Germany
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(creator_code:org_t)
- AMER INST PHYSICS, 2016
- 2016
- Engelska.
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Ingår i: Journal of Applied Physics. - : AMER INST PHYSICS. - 0021-8979 .- 1089-7550. ; 120:22
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- The phase diagrams of the Ti-Zn-N, Zr-Zn-N, and Hf-Zn-N systems are determined using large-scale high-throughput density functional calculations. Thermodynamically stable ordered phases of TiZnN2, ZrZnN2, and HfZnN2 have been found to be promising candidates in piezoelectric devices/applications for energy harvesting. The identified stable phase of TiZnN2 is an ordered wurtzite superstructure, and the stable phases of ZrZnN2 and HfZnN2 have a layered structure with alternating tetrahedral ZnN and octahedral (Zr, Hf)N layers. All of the TMZnN2 (TM = Ti, Zn, Hf) structures exhibit electronic bandgaps and large piezoelectric constants, d(33)(TiZnN2) = 14.21; d(24)(ZrZnN2) = -26.15, and d(24)(HfZnN2) = -21.99 pC/N. The strong piezoelectric responses and their thermodynamical stability make materials with these phases promising candidates for piezoelectric applications. Published by AIP Publishing.
Ämnesord
- NATURVETENSKAP -- Kemi -- Oorganisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Inorganic Chemistry (hsv//eng)
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