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  Atomic relaxation around defects in magnetically disordered materials computed by atomic spin constraints within an efficient Lagrange formalism

Hegde, O., Grabowski, M., Zhang, X., Waseda, O., Hickel, T., Freysoldt, C., et al. (2020). Atomic relaxation around defects in magnetically disordered materials computed by atomic spin constraints within an efficient Lagrange formalism. Physical Review B, 102(14): 144101. doi:10.1103/PhysRevB.102.144101.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0007-67FC-A Version Permalink: http://hdl.handle.net/21.11116/0000-0007-680A-A
Genre: Journal Article

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Phys. Rev. B 102, 144101 (2020).pdf (Supplementary material), 921KB
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Phys. Rev. B 102, 144101 (2020).pdf
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 Creators:
Hegde, Omkar1, Author              
Grabowski, Maximilian2, 3, Author              
Zhang, Xie4, Author              
Waseda, Osamu1, Author              
Hickel, Tilmann1, Author              
Freysoldt, Christoph2, Author              
Neugebauer, Jörg5, Author              
Affiliations:
1Computational Phase Studies, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863341              
2Defect Chemistry and Spectroscopy, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863342              
3Interdisciplinary Centre for Advanced Materials Simulation, Ruhr-Universit Ìat Bochum, 44801 Bochum, Germany, ou_persistent22              
4Materials Department, University of California, Santa Barbara, CA 93106-5050, USA, ou_persistent22              
5Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863337              

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Free keywords: Degrees of freedom (mechanics); Density functional theory; Lagrange multipliers; Magnetic materials; Magnetism, Configurational spaces; Disordered materials; Lagrange formalism; Migration barriers; Paramagnetic bcc iron; Projector augmented waves; Relaxation schemes; Vacancy formation energies, Atoms
 Abstract: Lattice and magnetic degrees of freedom are strongly coupled in magnetic materials. We propose a consistent first-principles framework to explore the joint configurational space. For this, we define atomic spin moments from the projector augmented-wave formalism of density-functional theory and control them via Lagrangian constraints. We demonstrate our approach for vacancy formation and migration in collinear paramagnetic bcc iron by implementing a relaxation scheme based on spin-space averaged forces (SSA relaxation). Based on these results we discuss the impact of the magnetic state on vacancy formation energies, migration barriers, and relaxations. © 2020 authors. Published by the American Physical Society.

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Language(s): eng - English
 Dates: 2020-10-09
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1103/PhysRevB.102.144101
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Project name : O.H. is grateful to IMPRS-SurMat for funding. O.H. and T.H. acknowledge financial support by the German Research Foundation within the DFG-ANR project MAGIKID (HI1300/13-1). O.H. and T.H. also acknowledge Dr. C. C. Fu for helpful discussions.
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Title: Physical Review B
  Abbreviation : Phys. Rev. B
Source Genre: Journal
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Publ. Info: Woodbury, NY : American Physical Society
Pages: 11 Volume / Issue: 102 (14) Sequence Number: 144101 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: https://pure.mpg.de/cone/journals/resource/954925225008