The exponential localization of Wannier functions in two or three dimensions is proven for all insulators that display time-reversal symmetry, settling a long-standing conjecture. Our proof relies on the equivalence between the existence of analytic quasi-Bloch functions and the nullity of the Chern numbers (or of the Hall current) for the system under consideration. The same equivalence implies that Chern insulators cannot display exponentially localized Wannier functions. An explicit condition for the reality of the Wannier functions is identified.
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http://dx.doi.org/10.1103/PhysRevLett.98.046402 | DOI Listing |
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January 2025
Department of Chemistry, Indian Institute of Science Education and Research Bhopal, Bhopal, 462 066, India.
The structural and electronic changes are investigated in a 3D hybrid perovskite, methylhydrazinium lead chloride (MHyPbCl) from a host/guest perspective as it transitions from a highly polar to less polar phase upon cooling, using first-principles calculations. The two phases vary structurally in the guest (MHy) orientation and the two differently distorted host (lead halide) layers. These findings highlight the critical role of guest reorientation in reducing host distortion at high temperatures, making the former the primary order parameter for the transition, a notable contrast to the case of other hybrid perovskites.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
Department of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, United States.
We present an application of our new theoretical formulation of quantum dynamics, moment propagation theory (MPT) (Boyer et al., J. Chem.
View Article and Find Full Text PDFACS Omega
December 2024
Instituto de Física, Universidade Federal de Mato Grosso, 78060-900 Cuiabá, MT, Brazil.
Based on first-principles calculations combined with a maximally localized Wannier function tight-binding method and the Bethe-Salpeter equation formalism, we theoretically investigate the effects of hydrostatic pressure on the electronic, excitonic, and optical properties of zinc blende boron arsenide. Our findings show: (i) a pressure-induced semiconductor-to-metallic phase transition without causing any change in the structural crystallographic ordering, (ii) a decrease in excitonic binding energy with increasing pressure as a consequence of band gap engineering, and (iii) a small excitonic response in the indirect absorption regime due to the indirect band gap.
View Article and Find Full Text PDFNanophotonics
September 2024
Departamento de Física and Centro de Física Teórica e Computacional, Faculdade de Ciências, Universidade de Lisboa, Campo Grande, Ed. C8, Lisboa 1749-016, Portugal.
Flat-band periodic materials are characterized by a linear spectrum containing at least one band where the propagation constant remains nearly constant irrespective of the Bloch momentum across the Brillouin zone. These materials provide a unique platform for investigating phenomena related to light localization. Meantime, the interaction between flat-band physics and nonlinearity in continuous systems remains largely unexplored, particularly in continuous systems where the band flatness deviates slightly from zero, in contrast to simplified discrete systems with exactly flat bands.
View Article and Find Full Text PDFPhys Chem Chem Phys
December 2024
Department of Sciences, Indian Institute of Information Technology Design and Manufacturing, Kurnool, India.
Motivated by the exceptional optoelectronic properties of 2D Janus layers (JLs), we explore the properties of group Va antimony-based JLs SbXY (X = Se/Te and Y = I/Br). Using Bader charges, the electric dipole moment in the out-of-plane direction of all the JLs is studied and the largest dipole moment is found to be in the SbSeI JL. Our results on the formation energy, phonon spectra, elastic constants, and molecular dynamics (AIMD) simulation provide insights into the energetic, vibrational, mechanical, and thermal stability of JLs.
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