Efficient magnetic superstructure optimization with ΘΦ

Evgeny A. Plekhanov; Andrei L. Tchougréeff

doi:10.1016/j.commatsci.2020.110140

Efficient magnetic superstructure optimization with ΘΦ

Evgeny A. Plekhanov^*, Andrei L. Tchougréeff

^*Corresponding author for this work

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

3 Citations (Scopus)

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Abstract

Simulating the incommensurate spin density waves (ISDW) states is not a simple task within the standard ab initio methods. Moreover, in the context of new material discovery, there is a need for fast and reliable tool capable to scan and optimize the total energy as a function of the pitch vector, thus allowing to automatize the search for new materials. In this paper we show how the ISDW can be efficiently obtained within the recently released ΘΦ program. We illustrate this on an example of the single orbital Hubbard model and of γ-Fe, where the ISDW emerge within the mean-field approximation and by using the twisted boundary conditions. We show the excellent agreement of the ΘΦ with the previously published ones and discuss possible extensions. Finally, we generalize the previously given framework for spin quantization axis rotation to the most general case of spin-dependent hopping matrix elements.

Original language	English
Article number	110140
Journal	COMPUTATIONAL MATERIALS SCIENCE
Early online date	10 Nov 2020
DOIs	https://doi.org/10.1016/j.commatsci.2020.110140
Publication status	E-pub ahead of print - 10 Nov 2020

Keywords

Heisenberg model
Keywords: Hubbard model
Spin-density waves
Strongly-correlated systems

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10.1016/j.commatsci.2020.110140

Efficient magnetic superstructure optimization_PLEKHANOV_Accepted21October2020Publishedonline10November2020_GREEN AAM (CC BY-NC-ND)Accepted author manuscript, 876 KBLicence: CC BY-NC-ND

Cite this

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author = "Plekhanov, {Evgeny A.} and Tchougr{\'e}eff, {Andrei L.}",

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T1 - Efficient magnetic superstructure optimization with ΘΦ

AU - Plekhanov, Evgeny A.

AU - Tchougréeff, Andrei L.

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N2 - Simulating the incommensurate spin density waves (ISDW) states is not a simple task within the standard ab initio methods. Moreover, in the context of new material discovery, there is a need for fast and reliable tool capable to scan and optimize the total energy as a function of the pitch vector, thus allowing to automatize the search for new materials. In this paper we show how the ISDW can be efficiently obtained within the recently released ΘΦ program. We illustrate this on an example of the single orbital Hubbard model and of γ-Fe, where the ISDW emerge within the mean-field approximation and by using the twisted boundary conditions. We show the excellent agreement of the ΘΦ with the previously published ones and discuss possible extensions. Finally, we generalize the previously given framework for spin quantization axis rotation to the most general case of spin-dependent hopping matrix elements.

AB - Simulating the incommensurate spin density waves (ISDW) states is not a simple task within the standard ab initio methods. Moreover, in the context of new material discovery, there is a need for fast and reliable tool capable to scan and optimize the total energy as a function of the pitch vector, thus allowing to automatize the search for new materials. In this paper we show how the ISDW can be efficiently obtained within the recently released ΘΦ program. We illustrate this on an example of the single orbital Hubbard model and of γ-Fe, where the ISDW emerge within the mean-field approximation and by using the twisted boundary conditions. We show the excellent agreement of the ΘΦ with the previously published ones and discuss possible extensions. Finally, we generalize the previously given framework for spin quantization axis rotation to the most general case of spin-dependent hopping matrix elements.

KW - Heisenberg model

KW - Keywords: Hubbard model

KW - Spin-density waves

KW - Strongly-correlated systems

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Efficient magnetic superstructure optimization with ΘΦ

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Keywords

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