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  4. First-principles calculation of electroacoustic properties of wurtzite (Al,Sc)N
 
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2021
Journal Article
Title

First-principles calculation of electroacoustic properties of wurtzite (Al,Sc)N

Abstract
We study the electroacoustic properties of aluminum scandium nitride crystals Al1-xScxN with the metastable wurtzite structure by means of first-principles calculations based on density functional theory. We extract the material property data relevant for electroacoustic device design, namely, the full tensors of elastic and piezoelectric constants. Atomistic models were constructed and analyzed for a variety of Sc concentrations 0<=x<=50%. The functional dependence of the material properties on the scandium concentration was extracted by fitting the data obtained from an averaging procedure for different disordered atomic configurations. We give an explanation of the observed elastic softening and the extraordinary increase in piezoelectric response as a function of Sc content in term s of an element-specific analysis of bond lengths and bond angles.
Author(s)
Urban, D.F.
Fraunhofer-Institut für Werkstoffmechanik IWM  
Ambacher, Oliver  
Fraunhofer-Institut für Angewandte Festkörperphysik IAF  
Elsässer, C.
Fraunhofer-Institut für Werkstoffmechanik IWM  
Journal
Physical Review. B  
Open Access
DOI
10.1103/PhysRevB.103.115204
Link
Link
Language
English
Fraunhofer-Institut für Angewandte Festkörperphysik IAF  
Fraunhofer-Institut für Werkstoffmechanik IWM  
Keyword(s)
  • elasticity

  • first-principles

  • calculations

  • piezoelectricity

  • disordered alloys

  • piezoelectrics

  • Wurtzite

  • density functional calculation

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