\textsf{MagneticKP}: a package for quickly constructing k models of magnetic and non-magnetic crystals

DOI10.1016/J.CPC.2023.108784arXiv2205.05830MaRDI QIDQ6115299FDOQ6115299

Authors: Zeyin Zhang, Zhi-Ming Yu, Gui-Bin Liu, Zhenye Li, Shengyuan A. Yang, Yugui Yao 

Publication date: 12 July 2023

Published in: Computer Physics Communications (Search for Journal in Brave)

Abstract: We propose an efficient algorithm to construct $$ effective Hamiltonians, which is much faster than the previously proposed algorithms. This algorithm is implemented in MagneticKP package. The package applies to both single-valued (spinless) and double-valued (spinful) cases, and it works for both magnetic and nonmagnetic systems. By interfacing with SpaceGroupIrep or MSGCorep packages, it can directly output the $$ Hamiltonian around arbitrary momentum and expanded to arbitrary order in $k$.

Full work available at URL: https://arxiv.org/abs/2205.05830

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zbMATH Keywords

null spacemagnetic space group\(\boldsymbol{k}\cdot\boldsymbol{p}\) Hamiltonian

Mathematics Subject Classification ID

Graph theory (including graph drawing) in computer science (68R10) Hamilton's equations (70H05) Statistical mechanics of solids (82D20) Statistical mechanics of crystals (82D25)

Cites Work

• The Magma algebra system. I: The user language
• Bilbao crystallographic server. II: Representations of crystallographic point groups and space groups
• Introduction to algorithms
• Motion of Electrons and Holes in Perturbed Periodic Fields
• Group theory. Application to the physics of condensed matter.
• Magnetic Groups and Their Corepresentations
• Some algorithms for nilpotent permutation groups
• \texttt{qeirreps}: an open-source program for \textsc{quantum ESPRESSO} to compute irreducible representations of Bloch wavefunctions
• MagneticTB: a package for tight-binding model of magnetic and non-magnetic materials
• \textsf{SpaceGroupIrep}: a package for irreducible representations of space group
• \texttt{IrRep}: symmetry eigenvalues and irreducible representations of \textit{ab initio} band structures
• \textsf{MSGCorep}: a package for corepresentations of magnetic space groups

Cited In (1)

• MagneticTB: a package for tight-binding model of magnetic and non-magnetic materials

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