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A first principles study on the stability and electronic and optical properties of 2D SbXY (X = Se/Te and Y = I/Br) Janus layers.
Phys 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.
View Article and Find Full Text PDFWannier Function Localization Using Bloch Intrinsic Atomic Orbitals.
J Phys Chem A
October 2024
Physical & Theoretical Chemistry Laboratory, University of Oxford, Oxford OX1 3QZ, U.K.
We extend the intrinsic atomic orbital (IAO) method for the localization of molecular orbitals to calculate well-localized generalized Wannier functions in crystals in the spirit of the Pipek-Mezey method. We furthermore present a one-shot diabatic Wannierization procedure that aligns the phases of the Bloch functions, providing immediate Wannier localization, which serves as an excellent initial guess for optimization. We test our Wannier localization implementation on a number of solid-state systems, highlighting the effectiveness of the diabatic preparation, especially for localizing core bands.
View Article and Find Full Text PDFTopological superconductivity from unconventional band degeneracy with conventional pairing.
Nat Commun
September 2024
School of Physics, Beijing Institute of Technology, 100081, Beijing, China.
We present a new scheme for Majorana modes in systems with nonsymmorphic-symmetry-protected band degeneracy. We reveal that when the gapless fermionic excitations are encoded with conventional superconductivity and magnetism, which can be intrinsic or induced by proximity effect, topological superconductivity and Majorana modes can be obtained. We illustrate this outcome in a system which respects the space group P4/nmm and features a fourfold-degenerate fermionic mode at (π, π) in the Brillouin zone.
View Article and Find Full Text PDFLearning Electronic Polarizations in Aqueous Systems.
J Chem Inf Model
June 2024
Centre for Quantum Materials and Technologies, School of Mathematics and Physics, Queen's University Belfast, Belfast BT7 1NN, U.K.
The polarization of periodically repeating systems is a discontinuous function of the atomic positions, a fact which seems at first to stymie attempts at their statistical learning. Two approaches to build models for bulk polarizations are compared: one in which a simple point charge model is used to preprocess the raw polarization to give a learning target that is a smooth function of atomic positions and the total polarization is learned as a sum of atom-centered dipoles and one in which instead the average position of Wannier centers around atoms is predicted. For a range of bulk aqueous systems, both of these methods perform perform comparatively well, with the former being slightly better but often requiring an extra effort to find a suitable point charge model.
View Article and Find Full Text PDFClassification of magnetic order from electronic structure by using machine learning.
Sci Rep
August 2023
Department of Physics, Chonnam National University, Gwangju, 61186, Korea.
Identifying the magnetic state of materials is of great interest in a wide range of applications, but direct identification is not always straightforward due to limitations in neutron scattering experiments. In this work, we present a machine-learning approach using decision-tree algorithms to identify magnetism from the spin-integrated excitation spectrum, such as the density of states. The dataset was generated by Hartree-Fock mean-field calculations of candidate antiferromagnetic orders on a Wannier Hamiltonian, extracted from first-principle calculations targeting BaOsO[Formula: see text].
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