Simultaneous Prediction of the Magnetic and Crystal Structure of Materials Using a Genetic Algorithm

Edward James Higgins; Philip James Hasnip; Matthew Ian James Probert

doi:10.3390/cryst9090439

Simultaneous Prediction of the Magnetic and Crystal Structure of Materials Using a Genetic Algorithm

Edward James Higgins, Philip James Hasnip, Matthew Ian James Probert

Physics

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

Abstract

We introduce a number of extensions and enhancements to a genetic algorithm for crystal structure prediction, to make it suitable to study magnetic systems. The coupling between magnetic properties and crystal structure means that it is essential to take a holistic approach, and we present for the first time, a genetic algorithm that performs a simultaneous global optimisation of both magnetic structure and crystal structure. We first illustrate the power of this approach on a novel test system—the magnetic Lennard–Jones potential—which we define. Then we study the complex interface structures found at the junction of a Heusler alloy and a semiconductor substrate as found in a proposed spintronic device and show the impact of the magnetic interface structure on the device performance.

Original language	English
Article number	439
Number of pages	19
Journal	Crystals
Volume	9
Issue number	9
DOIs	https://doi.org/10.3390/cryst9090439
Publication status	Published - 23 Aug 2019

Bibliographical note

Keywords

STRUCTURE PREDICTION
half-Heusler alloy
Heusler alloy
magnetic Lennard–Jones
structural ﬁngerprint
DFT
ab initio
global optimisation
GENETIC ALGORITHM
magnetic materials

Access to Document

10.3390/cryst9090439Licence: CC BY

Crystals_2019
© 2019, The Author(s).
Final published version, 1.3 MBLicence: CC BY

Support for the UKCP Consortium
Probert, M. & Hasnip, P. J.
EPSRC
1/04/17 → 31/12/22
Project: Research project (funded) › Research

Cite this

@article{5c91bc8eef1649109de08f2a876619be,

title = "Simultaneous Prediction of the Magnetic and Crystal Structure of Materials Using a Genetic Algorithm",

abstract = "We introduce a number of extensions and enhancements to a genetic algorithm for crystal structure prediction, to make it suitable to study magnetic systems. The coupling between magnetic properties and crystal structure means that it is essential to take a holistic approach, and we present for the first time, a genetic algorithm that performs a simultaneous global optimisation of both magnetic structure and crystal structure. We first illustrate the power of this approach on a novel test system—the magnetic Lennard–Jones potential—which we define. Then we study the complex interface structures found at the junction of a Heusler alloy and a semiconductor substrate as found in a proposed spintronic device and show the impact of the magnetic interface structure on the device performance.",

keywords = "STRUCTURE PREDICTION, half-Heusler alloy, Heusler alloy, magnetic Lennard–Jones, structural ﬁngerprint, DFT, ab initio, global optimisation, GENETIC ALGORITHM, magnetic materials",

author = "Higgins, {Edward James} and Hasnip, {Philip James} and Probert, {Matthew Ian James}",

note = "{\textcopyright} 2019, The Author(s). ",

year = "2019",

month = aug,

day = "23",

doi = "10.3390/cryst9090439",

language = "English",

volume = "9",

journal = "Crystals",

issn = "2073-4352",

publisher = "Multidisciplinary Digital Publishing Institute (MDPI)",

number = "9",

}

TY - JOUR

T1 - Simultaneous Prediction of the Magnetic and Crystal Structure of Materials Using a Genetic Algorithm

AU - Higgins, Edward James

AU - Hasnip, Philip James

AU - Probert, Matthew Ian James

PY - 2019/8/23

Y1 - 2019/8/23

N2 - We introduce a number of extensions and enhancements to a genetic algorithm for crystal structure prediction, to make it suitable to study magnetic systems. The coupling between magnetic properties and crystal structure means that it is essential to take a holistic approach, and we present for the first time, a genetic algorithm that performs a simultaneous global optimisation of both magnetic structure and crystal structure. We first illustrate the power of this approach on a novel test system—the magnetic Lennard–Jones potential—which we define. Then we study the complex interface structures found at the junction of a Heusler alloy and a semiconductor substrate as found in a proposed spintronic device and show the impact of the magnetic interface structure on the device performance.

AB - We introduce a number of extensions and enhancements to a genetic algorithm for crystal structure prediction, to make it suitable to study magnetic systems. The coupling between magnetic properties and crystal structure means that it is essential to take a holistic approach, and we present for the first time, a genetic algorithm that performs a simultaneous global optimisation of both magnetic structure and crystal structure. We first illustrate the power of this approach on a novel test system—the magnetic Lennard–Jones potential—which we define. Then we study the complex interface structures found at the junction of a Heusler alloy and a semiconductor substrate as found in a proposed spintronic device and show the impact of the magnetic interface structure on the device performance.

KW - STRUCTURE PREDICTION

KW - half-Heusler alloy

KW - Heusler alloy

KW - magnetic Lennard–Jones

KW - structural ﬁngerprint

KW - DFT

KW - ab initio

KW - global optimisation

KW - GENETIC ALGORITHM

KW - magnetic materials

U2 - 10.3390/cryst9090439

DO - 10.3390/cryst9090439

M3 - Article

SN - 2073-4352

VL - 9

JO - Crystals

JF - Crystals

IS - 9

M1 - 439

ER -

Simultaneous Prediction of the Magnetic and Crystal Structure of Materials Using a Genetic Algorithm

Abstract

Bibliographical note

Keywords

Access to Document

Projects

Support for the UKCP Consortium

Cite this