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

DOI10.1016/J.CPC.2023.108784MaRDI QIDQ6115299zbMATH OpenFDO

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)

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

zbMATH Keywords

\(\boldsymbol{k}\cdot\boldsymbol{p}\) Hamiltonianmagnetic space groupnull space

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)

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 $k$.

Recommendations

• MagneticTB: a package for tight-binding model of magnetic and non-magnetic materials
• \textsf{MSGCorep}: a package for corepresentations of magnetic space groups
• The multi-band \({\mathbf k\cdot \mathbf p}\) Hamiltonian for heterostructures: parameters and applications
• The kernel polynomial method
• \textsf{SpaceGroupIrep}: a package for irreducible representations of space group

Cites work

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

Cited in

(1)

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

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