Research paperComputational DFTComputed PhononPhonon vortices at heavy impurities in two-dimensional materialsDe-Liang Bao, Mingquan Xu, Ao-Wen Li, Gang Su et al.2025·10.1039/d3nh00433c·arXiv:2310.08399AbstractWe use density-functional-theory calculations for two configurations of Si impurities in graphene, Si-C₃ and Si-C4, to examine atom-projected phonon densities of states and display the atomic-displacement patterns for select modes that are dominated by impurity displacements. Similar vortices are found at phosphorus impurities in hexagonal boron nitride, suggesting that they may be a feature of heavy impurities in crystalline materials.Read more
DFT supercell model of substitutional Si in graphene (Si-C₃ defect).1 characterization1 property2 figuresSimulated Supercell DftCStudied MaterialSiStudied MaterialExpand
DFT supercell model of Si-C₄ in graphene, where Si occupies a divacancy and has four nearest-neighbor C atoms.1 characterization1 property2 figuresSimulated Supercell DftCStudied MaterialSiStudied MaterialExpand
DFT supercell model of substitutional P in h-BN, with P replacing a N atom.1 characterization1 property2 figuresSimulated Supercell DftBNStudied MaterialPStudied MaterialExpand
Pristine graphene reference supercell used for comparison of phonon modes.1 characterization1 property2 figuresReferenceCStudied MaterialExpand
Research paperComputational DFTComputed PhononPhonon vortices at heavy impurities in two-dimensional materialsDe-Liang Bao, Mingquan Xu, Ao-Wen Li, Gang Su et al.2025·10.1039/d3nh00433c·arXiv:2310.08399AbstractWe use density-functional-theory calculations for two configurations of Si impurities in graphene, Si-C₃ and Si-C4, to examine atom-projected phonon densities of states and display the atomic-displacement patterns for select modes that are dominated by impurity displacements. Similar vortices are found at phosphorus impurities in hexagonal boron nitride, suggesting that they may be a feature of heavy impurities in crystalline materials.Read more
DFT supercell model of substitutional Si in graphene (Si-C₃ defect).1 characterization1 property2 figuresSimulated Supercell DftCStudied MaterialSiStudied MaterialExpand
DFT supercell model of Si-C₄ in graphene, where Si occupies a divacancy and has four nearest-neighbor C atoms.1 characterization1 property2 figuresSimulated Supercell DftCStudied MaterialSiStudied MaterialExpand
DFT supercell model of substitutional P in h-BN, with P replacing a N atom.1 characterization1 property2 figuresSimulated Supercell DftBNStudied MaterialPStudied MaterialExpand
Pristine graphene reference supercell used for comparison of phonon modes.1 characterization1 property2 figuresReferenceCStudied MaterialExpand
Research paperComputational DFTComputed PhononPhonon vortices at heavy impurities in two-dimensional materialsDe-Liang Bao, Mingquan Xu, Ao-Wen Li, Gang Su et al.2025·10.1039/d3nh00433c·arXiv:2310.08399AbstractWe use density-functional-theory calculations for two configurations of Si impurities in graphene, Si-C₃ and Si-C4, to examine atom-projected phonon densities of states and display the atomic-displacement patterns for select modes that are dominated by impurity displacements. Similar vortices are found at phosphorus impurities in hexagonal boron nitride, suggesting that they may be a feature of heavy impurities in crystalline materials.Read more
DFT supercell model of substitutional Si in graphene (Si-C₃ defect).1 characterization1 property2 figuresSimulated Supercell DftCStudied MaterialSiStudied MaterialExpand
DFT supercell model of Si-C₄ in graphene, where Si occupies a divacancy and has four nearest-neighbor C atoms.1 characterization1 property2 figuresSimulated Supercell DftCStudied MaterialSiStudied MaterialExpand
DFT supercell model of substitutional P in h-BN, with P replacing a N atom.1 characterization1 property2 figuresSimulated Supercell DftBNStudied MaterialPStudied MaterialExpand
Pristine graphene reference supercell used for comparison of phonon modes.1 characterization1 property2 figuresReferenceCStudied MaterialExpand
Research paperComputational DFTComputed PhononPhonon vortices at heavy impurities in two-dimensional materialsDe-Liang Bao, Mingquan Xu, Ao-Wen Li, Gang Su et al.2025·10.1039/d3nh00433c·arXiv:2310.08399AbstractWe use density-functional-theory calculations for two configurations of Si impurities in graphene, Si-C₃ and Si-C4, to examine atom-projected phonon densities of states and display the atomic-displacement patterns for select modes that are dominated by impurity displacements. Similar vortices are found at phosphorus impurities in hexagonal boron nitride, suggesting that they may be a feature of heavy impurities in crystalline materials.Read more
DFT supercell model of substitutional Si in graphene (Si-C₃ defect).1 characterization1 property2 figuresSimulated Supercell DftCStudied MaterialSiStudied MaterialExpand
DFT supercell model of Si-C₄ in graphene, where Si occupies a divacancy and has four nearest-neighbor C atoms.1 characterization1 property2 figuresSimulated Supercell DftCStudied MaterialSiStudied MaterialExpand
DFT supercell model of substitutional P in h-BN, with P replacing a N atom.1 characterization1 property2 figuresSimulated Supercell DftBNStudied MaterialPStudied MaterialExpand
Pristine graphene reference supercell used for comparison of phonon modes.1 characterization1 property2 figuresReferenceCStudied MaterialExpand
