Research paperComputational DFTComposition dependent k · p band parameters for wurtzite (Al,Ga)N alloys from density functional theoryAmit Kumar Singh, Alvaro Gomez-Iglesias, Stefan Schulz2025·10.48550/arxiv.2505.19730·arXiv:2505.19730AbstractWe use density functional theory to compute the electronic structure of wurtzite AlxGa1−xN alloys across the full composition range, then fit composition-dependent k·p band parameters. The work finds that most effective-mass and crystal-field-splitting parameters deviate significantly from linear interpolation between GaN and AlN, implying important consequences for band ordering and polarization in ultraviolet emitters.Read more
Bulk wurtzite GaN primitive-cell DFT model used for k·p parameter extraction.No measurements recordedSimulated Supercell DftGaNStudied MaterialExpand
Bulk wurtzite AlN primitive-cell DFT model used for k·p parameter extraction.No measurements recordedSimulated Supercell DftAlNStudied MaterialExpand
72-atom random-alloy supercell model of AlxGa1−xN at x = 0.11.No measurements recordedSimulated Supercell DftAlxGa₁-xNSimulated AlloyExpand
72-atom random-alloy supercell model of AlxGa1−xN at x = 0.25.No measurements recordedSimulated Supercell DftAlxGa₁-xNSimulated AlloyExpand
72-atom random-alloy supercell model of AlxGa1−xN at x = 0.50.No measurements recordedSimulated Supercell DftAlxGa₁-xNSimulated AlloyExpand
72-atom random-alloy supercell model of AlxGa1−xN at x = 0.75.No measurements recordedSimulated Supercell DftAlxGa₁-xNSimulated AlloyExpand
72-atom random-alloy supercell model of AlxGa1−xN at x = 0.89.No measurements recordedSimulated Supercell DftAlxGa₁-xNSimulated AlloyExpand
Research paperComputational DFTComposition dependent k · p band parameters for wurtzite (Al,Ga)N alloys from density functional theoryAmit Kumar Singh, Alvaro Gomez-Iglesias, Stefan Schulz2025·10.48550/arxiv.2505.19730·arXiv:2505.19730AbstractWe use density functional theory to compute the electronic structure of wurtzite AlxGa1−xN alloys across the full composition range, then fit composition-dependent k·p band parameters. The work finds that most effective-mass and crystal-field-splitting parameters deviate significantly from linear interpolation between GaN and AlN, implying important consequences for band ordering and polarization in ultraviolet emitters.Read more
Bulk wurtzite GaN primitive-cell DFT model used for k·p parameter extraction.No measurements recordedSimulated Supercell DftGaNStudied MaterialExpand
Bulk wurtzite AlN primitive-cell DFT model used for k·p parameter extraction.No measurements recordedSimulated Supercell DftAlNStudied MaterialExpand
72-atom random-alloy supercell model of AlxGa1−xN at x = 0.11.No measurements recordedSimulated Supercell DftAlxGa₁-xNSimulated AlloyExpand
72-atom random-alloy supercell model of AlxGa1−xN at x = 0.25.No measurements recordedSimulated Supercell DftAlxGa₁-xNSimulated AlloyExpand
72-atom random-alloy supercell model of AlxGa1−xN at x = 0.50.No measurements recordedSimulated Supercell DftAlxGa₁-xNSimulated AlloyExpand
72-atom random-alloy supercell model of AlxGa1−xN at x = 0.75.No measurements recordedSimulated Supercell DftAlxGa₁-xNSimulated AlloyExpand
72-atom random-alloy supercell model of AlxGa1−xN at x = 0.89.No measurements recordedSimulated Supercell DftAlxGa₁-xNSimulated AlloyExpand
Research paperComputational DFTComposition dependent k · p band parameters for wurtzite (Al,Ga)N alloys from density functional theoryAmit Kumar Singh, Alvaro Gomez-Iglesias, Stefan Schulz2025·10.48550/arxiv.2505.19730·arXiv:2505.19730AbstractWe use density functional theory to compute the electronic structure of wurtzite AlxGa1−xN alloys across the full composition range, then fit composition-dependent k·p band parameters. The work finds that most effective-mass and crystal-field-splitting parameters deviate significantly from linear interpolation between GaN and AlN, implying important consequences for band ordering and polarization in ultraviolet emitters.Read more
Bulk wurtzite GaN primitive-cell DFT model used for k·p parameter extraction.No measurements recordedSimulated Supercell DftGaNStudied MaterialExpand
Bulk wurtzite AlN primitive-cell DFT model used for k·p parameter extraction.No measurements recordedSimulated Supercell DftAlNStudied MaterialExpand
72-atom random-alloy supercell model of AlxGa1−xN at x = 0.11.No measurements recordedSimulated Supercell DftAlxGa₁-xNSimulated AlloyExpand
72-atom random-alloy supercell model of AlxGa1−xN at x = 0.25.No measurements recordedSimulated Supercell DftAlxGa₁-xNSimulated AlloyExpand
72-atom random-alloy supercell model of AlxGa1−xN at x = 0.50.No measurements recordedSimulated Supercell DftAlxGa₁-xNSimulated AlloyExpand
72-atom random-alloy supercell model of AlxGa1−xN at x = 0.75.No measurements recordedSimulated Supercell DftAlxGa₁-xNSimulated AlloyExpand
72-atom random-alloy supercell model of AlxGa1−xN at x = 0.89.No measurements recordedSimulated Supercell DftAlxGa₁-xNSimulated AlloyExpand
Research paperComputational DFTComposition dependent k · p band parameters for wurtzite (Al,Ga)N alloys from density functional theoryAmit Kumar Singh, Alvaro Gomez-Iglesias, Stefan Schulz2025·10.48550/arxiv.2505.19730·arXiv:2505.19730AbstractWe use density functional theory to compute the electronic structure of wurtzite AlxGa1−xN alloys across the full composition range, then fit composition-dependent k·p band parameters. The work finds that most effective-mass and crystal-field-splitting parameters deviate significantly from linear interpolation between GaN and AlN, implying important consequences for band ordering and polarization in ultraviolet emitters.Read more
Bulk wurtzite GaN primitive-cell DFT model used for k·p parameter extraction.No measurements recordedSimulated Supercell DftGaNStudied MaterialExpand
Bulk wurtzite AlN primitive-cell DFT model used for k·p parameter extraction.No measurements recordedSimulated Supercell DftAlNStudied MaterialExpand
72-atom random-alloy supercell model of AlxGa1−xN at x = 0.11.No measurements recordedSimulated Supercell DftAlxGa₁-xNSimulated AlloyExpand
72-atom random-alloy supercell model of AlxGa1−xN at x = 0.25.No measurements recordedSimulated Supercell DftAlxGa₁-xNSimulated AlloyExpand
72-atom random-alloy supercell model of AlxGa1−xN at x = 0.50.No measurements recordedSimulated Supercell DftAlxGa₁-xNSimulated AlloyExpand
72-atom random-alloy supercell model of AlxGa1−xN at x = 0.75.No measurements recordedSimulated Supercell DftAlxGa₁-xNSimulated AlloyExpand
72-atom random-alloy supercell model of AlxGa1−xN at x = 0.89.No measurements recordedSimulated Supercell DftAlxGa₁-xNSimulated AlloyExpand
