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Ab initio calculation of the magnetic Gibbs free energy of materials using magnetically constrained supercells

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Mendive-Tapia,  Eduardo
Computational Phase Studies, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;
Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, D-52425 Jülich, Germany;

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Neugebauer,  Jörg
Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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Hickel,  Tilmann
Computational Phase Studies, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;
Federal Institute for Materials Research and Testing (BAM), Richard-Willstätter-Straße 11, 12489, Berlin, Germany;

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PhysRevB.105.064425.pdf
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Citation

Mendive-Tapia, E., Neugebauer, J., & Hickel, T. (2022). Ab initio calculation of the magnetic Gibbs free energy of materials using magnetically constrained supercells. Physical Review B, 105(16): 064425. doi:10.1103/PhysRevB.105.064425.


Cite as: https://hdl.handle.net/21.11116/0000-000A-A6AD-8
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