First-principles calculation of electroacoustic properties of wurtzite (Al,Sc)N
| Autor: | Christian Elsässer, Oliver Ambacher, Daniel F. Urban |
|---|---|
| Přispěvatelé: | Publica |
| Rok vydání: | 2020 |
| Předmět: |
piezoelectrics
Materials science chemistry.chemical_element FOS: Physical sciences 02 engineering and technology 01 natural sciences Condensed Matter::Materials Science Metastability 0103 physical sciences calculations Scandium 010306 general physics Wurtzite crystal structure Condensed Matter - Materials Science piezoelectricity Condensed matter physics Materials Science (cond-mat.mtrl-sci) first-principles density functional calculation 021001 nanoscience & nanotechnology disordered alloys Piezoelectricity Bond length Molecular geometry chemistry Content (measure theory) elasticity Density functional theory 0210 nano-technology Wurtzite |
| DOI: | 10.48550/arxiv.2002.08143 |
| Popis: | We study the electroacoustic properties of aluminum scandium nitride crystals Al$_{1-x}$Sc$_x$N 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 $0\le x\le50$ %. 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 function of Sc content in terms of an element specific analysis of bond lengths and bond angles. Comment: 14 pages, 13 figures |
| Databáze: | OpenAIRE |
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