Correlation effects on ground-state properties of ternary Heusler alloys: first-principles study
| Autor: | Aki Pulkkinen, Erkki Lähderanta, Olga N. Miroshkina, Johannes Nokelainen, M. A. Zagrebin, Vasiliy D. Buchelnikov, Vladimir V. Sokolovskiy, Bernardo Barbiellini |
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| Jazyk: | angličtina |
| Rok vydání: | 2019 |
| Předmět: |
Condensed Matter - Materials Science
Materials science Magnetic moment Condensed matter physics Materials Science (cond-mat.mtrl-sci) FOS: Physical sciences 02 engineering and technology 021001 nanoscience & nanotechnology 01 natural sciences Tetragonal crystal system Condensed Matter::Materials Science Lattice constant Ferromagnetism Ferrimagnetism 0103 physical sciences Antiferromagnetism Condensed Matter::Strongly Correlated Electrons 010306 general physics 0210 nano-technology Ground state Ternary operation |
| Popis: | The strongly constrained and appropriately normed (SCAN) semi-local functional for exchange-correlation is deployed to study the ground-state properties of ternary Heusler alloys transforming martensitically. The calculations are performed for ferromagnetic, ferrimagnetic, and antiferromagnetic phases. Comparisons between SCAN and generalized gradient approximation (GGA) are discussed. We find that SCAN yields smaller lattice parameters and higher magnetic moments compared to the GGA corresponding values for both austenite and martensite phases. Furthermore, in the case of ferromagnetic and non-magnetic Heusler compounds, GGA and SCAN display similar trends in the total energy as a function of lattice constant and tetragonal ratio. However, for some ferrimagnetic Mn-rich Heusler compounds, different magnetic ground states are found within GGA and SCAN. 12 pages, 6 figures |
| Databáze: | OpenAIRE |
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