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Magnetic and Electronic Properties of Complex Oxides from First-Principles
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Number of Authors: 72020 (English)In: Physica status solidi (b): basic solid state physics, ISSN 0370-1972, E-ISSN 1521-3951, Vol. 257, no 7, article id 1900671Article, review/survey (Refereed) Published
Abstract [en]

The theoretical treatment of complex oxide structures requires a combination of efficient methods to calculate structural, electronic, and magnetic properties, due to special challenges such as strong correlations and disorder. In terms of a multicode approach, this study combines various complementary first-principles methods based on density functional theory to exploit their specific strengths. Pseudopotential methods, known for giving reliable forces and total energies, are used for structural optimization. The optimized structure serves as input for the Green's function and linear muffin-tin orbital methods. Those methods are powerful for the calculation of magnetic ground states and spectroscopic properties. Within the multicode approach, disorder is investigated by means of the coherent potential approximation within a Green's function method or by construction of special quasirandom structures in the framework of the pseudopotential methods. Magnetic ground states and phase transitions are studied using an effective Heisenberg model treated in terms of a Monte Carlo method, where the magnetic exchange parameters are calculated from first-principles. The performance of the multicode approach is demonstrated with different examples, including defect formation, strained films, and surface properties.

Place, publisher, year, edition, pages
2020. Vol. 257, no 7, article id 1900671
Keywords [en]
complex oxides, density functional theory, electronic structure, magnetism
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:su:diva-181141DOI: 10.1002/pssb.201900671ISI: 000521080900001OAI: oai:DiVA.org:su-181141DiVA, id: diva2:1429983
Available from: 2020-05-13 Created: 2020-05-13 Last updated: 2025-03-17Bibliographically approved

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Hoffmann, MartinGeilhufe, R. Matthias

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Nordic Institute for Theoretical Physics (Nordita)
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