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

Zeying Zhang; Zhi Ming Yu; Gui Bin Liu; Zhenye Li; Shengyuan A. Yang; Yugui Yao

doi:10.1016/j.cpc.2023.108784

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

Zeying Zhang, Zhi Ming Yu^*, Gui Bin Liu, Zhenye Li, Shengyuan A. Yang^*, Yugui Yao

^*Corresponding author for this work

School of Physics

Research output: Contribution to journal › Article › peer-review

9 Citations (Scopus)

Abstract

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 summary: 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.

Original language	English
Article number	108784
Journal	Computer Physics Communications
Volume	290
DOIs	https://doi.org/10.1016/j.cpc.2023.108784
Publication status	Published - Sept 2023

Keywords

Magnetic space group
Mathematica
Null space
Python
k⋅p Hamiltonian

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10.1016/j.cpc.2023.108784

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

abstract = "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 summary: 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.",

keywords = "Magnetic space group, Mathematica, Null space, Python, k⋅p Hamiltonian",

author = "Zeying Zhang and Yu, {Zhi Ming} and Liu, {Gui Bin} and Zhenye Li and Yang, {Shengyuan A.} and Yugui Yao",

note = "Publisher Copyright: {\textcopyright} 2023 Elsevier B.V.",

year = "2023",

month = sep,

doi = "10.1016/j.cpc.2023.108784",

language = "English",

volume = "290",

journal = "Computer Physics Communications",

issn = "0010-4655",

publisher = "Elsevier B.V.",

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T2 - A package for quickly constructing k⋅p models of magnetic and non-magnetic crystals

AU - Zhang, Zeying

AU - Yu, Zhi Ming

AU - Liu, Gui Bin

AU - Li, Zhenye

AU - Yang, Shengyuan A.

AU - Yao, Yugui

PY - 2023/9

Y1 - 2023/9

N2 - 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 summary: 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.

AB - 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 summary: 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.

KW - Magnetic space group

KW - Mathematica

KW - Null space

KW - Python

KW - k⋅p Hamiltonian

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

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Keywords

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