MagneticKP: A package for quickly constructing k⋅p models of magnetic and non-magnetic crystals

We propose an efficient algorithm for constructing k⋅p effective Hamiltonians, which is much faster than previously proposed algorithms. This algorithm is implemented in MagneticKP package. The package applies to both single-valued (spinless) and double-valued (spinful) cases, and to both magnetic a...

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Vydané v:Computer physics communications Ročník 290
Hlavní autori: Zhang, Zeying, Yu, Zhi-Ming, Liu, Gui-Bin, Li, Zhenye, Yang, Shengyuan A., Yao, Yugui
Médium: Journal Article
Jazyk:English
Vydavateľské údaje: Elsevier B.V 01.09.2023
Predmet:
[formula omitted] Hamiltonian
Magnetic space group
Mathematica
Null space
Python
Mathematica
Null space
k⋅p Hamiltonian
Magnetic space group
Python
ISSN:0010-4655, 1879-2944
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Popis
Shrnutí:We propose an efficient algorithm for constructing k⋅p effective Hamiltonians, which is much faster than previously proposed algorithms. This algorithm is implemented in MagneticKP package. The package applies to both single-valued (spinless) and double-valued (spinful) cases, and to both magnetic and nonmagnetic systems. By interfacing with SpaceGroupIrep or MSGCorep packages, it can directly output the k⋅p Hamiltonian around arbitrary momentum point and expanded to arbitrary order in k. Program title:MagneticKP CPC Library link to program files:https://doi.org/10.17632/pgnbjspy4f.1 Developer's repository link:https://github.com/zhangzeyingvv/MagneticKP Licensing provisions: GNU General Public Licence 3.0 Programming language: Two independent versions written in Mathematica and Python External routines/libraries:SpaceGroupIrep (Optional), MSGCorep (Optional) Nature of problem: Construct k⋅p Hamiltonian for arbitrary magnetic space group. Solution method: Linear algebra, iterative algorithm to solve common null space of operators.
ISSN:0010-4655
1879-2944
DOI:10.1016/j.cpc.2023.108784