2013
DOI: 10.1016/j.physb.2012.11.035
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Structural and electronic properties of ScxAl1−xN: First principles study

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Cited by 15 publications
(4 citation statements)
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“…Our results obtained with LDA are in good agreement with other LDA-theoretical results, although notably smaller than those obtained experimentally. For example, the LDA band gaps of RS and WZ-AlN are 4.32 eV and 4.23 eV which in agreement with Jiao [30] and Berkok [23] respectively. The same for RS and WZ-ScN are 0.10 eV and 2.9 eV which in accordance with other LDA-theoretical results [8] [23] [35], but underestimated by about 1 eV compared to the experimental values.…”
Section: Electronic Propertiessupporting
confidence: 75%
“…Our results obtained with LDA are in good agreement with other LDA-theoretical results, although notably smaller than those obtained experimentally. For example, the LDA band gaps of RS and WZ-AlN are 4.32 eV and 4.23 eV which in agreement with Jiao [30] and Berkok [23] respectively. The same for RS and WZ-ScN are 0.10 eV and 2.9 eV which in accordance with other LDA-theoretical results [8] [23] [35], but underestimated by about 1 eV compared to the experimental values.…”
Section: Electronic Propertiessupporting
confidence: 75%
“…However our modeling results have also suggested that the conduction band minimum of ScN is located at the X point of the Brillouin zone, making ScN an indirect bandgap semiconductor with an indirect Γ–X gap of 0.9 eV. Recent DFT analyses have further established that rocksalt‐AlN is also an indirect bandgap semiconductor with an indirect band gap of 4.2 eV. Since both of the parent materials of the alloy are indirect gap semiconductors, it is expected that the Al x Sc 1 −x N films will also exhibit indirect gaps.…”
Section: Optical Propertiesmentioning
confidence: 64%
“…From a deployment perspective, the continued work on processing conditions highlights the difficulty of achieving high-quality materials with x > 0.2, where misoriented grains degrade the macroscopic piezoelectric response [29][30][31][32]. In parallel with the experimental work, the theory community progressed from the previously mentioned firstprinciples polymorph energies [3] to first-principles mixing energies [4,33], lattice calculations [34], property calculations [35][36][37], and the effects of cation ordering on performance [38]. These calculations provided valuable insights but covered only limited ranges of x with few crystal structures considered, which we show in this work did not sufficiently account for the role of heterostructural effects on the thermodynamics of these alloys and the resulting consequences on structure and properties.…”
Section: Introductionmentioning
confidence: 99%