Research paperTheoreticalComputational DFTComputational MultiscaleTheory of polarization textures in crystal supercellsDaniel Bennett, Wojciech J. Jankowski, Gaurav Chaudhary, Efthimios Kaxiras et al.arXiv·2023·10.1073/pnas.1108174108·arXiv:2305.01404AbstractThe paper proposes a gauge-invariant definition of local polarization in crystal supercells, aimed at describing topological polarization textures. It validates the expressions with first-principles calculations on commensurate bilayer hexagonal boron nitride and illustrates their use with effective real-space models, including 1D and 2D continuum models. The work clarifies how local polarization can be computed directly in supercells and discusses its relation to band topology.Read more
Commensurate bilayer hexagonal boron nitride supercell used for first-principles validation of the local polarization expressions.No measurements recordedSimulated Supercell DfthBNStudied MaterialExpand
Research paperTheoreticalComputational DFTComputational MultiscaleTheory of polarization textures in crystal supercellsDaniel Bennett, Wojciech J. Jankowski, Gaurav Chaudhary, Efthimios Kaxiras et al.arXiv·2023·10.1073/pnas.1108174108·arXiv:2305.01404AbstractThe paper proposes a gauge-invariant definition of local polarization in crystal supercells, aimed at describing topological polarization textures. It validates the expressions with first-principles calculations on commensurate bilayer hexagonal boron nitride and illustrates their use with effective real-space models, including 1D and 2D continuum models. The work clarifies how local polarization can be computed directly in supercells and discusses its relation to band topology.Read more
Commensurate bilayer hexagonal boron nitride supercell used for first-principles validation of the local polarization expressions.No measurements recordedSimulated Supercell DfthBNStudied MaterialExpand
Research paperTheoreticalComputational DFTComputational MultiscaleTheory of polarization textures in crystal supercellsDaniel Bennett, Wojciech J. Jankowski, Gaurav Chaudhary, Efthimios Kaxiras et al.arXiv·2023·10.1073/pnas.1108174108·arXiv:2305.01404AbstractThe paper proposes a gauge-invariant definition of local polarization in crystal supercells, aimed at describing topological polarization textures. It validates the expressions with first-principles calculations on commensurate bilayer hexagonal boron nitride and illustrates their use with effective real-space models, including 1D and 2D continuum models. The work clarifies how local polarization can be computed directly in supercells and discusses its relation to band topology.Read more
Commensurate bilayer hexagonal boron nitride supercell used for first-principles validation of the local polarization expressions.No measurements recordedSimulated Supercell DfthBNStudied MaterialExpand
Research paperTheoreticalComputational DFTComputational MultiscaleTheory of polarization textures in crystal supercellsDaniel Bennett, Wojciech J. Jankowski, Gaurav Chaudhary, Efthimios Kaxiras et al.arXiv·2023·10.1073/pnas.1108174108·arXiv:2305.01404AbstractThe paper proposes a gauge-invariant definition of local polarization in crystal supercells, aimed at describing topological polarization textures. It validates the expressions with first-principles calculations on commensurate bilayer hexagonal boron nitride and illustrates their use with effective real-space models, including 1D and 2D continuum models. The work clarifies how local polarization can be computed directly in supercells and discusses its relation to band topology.Read more
Commensurate bilayer hexagonal boron nitride supercell used for first-principles validation of the local polarization expressions.No measurements recordedSimulated Supercell DfthBNStudied MaterialExpand