Structural phase transitions in VSe2: energetics, electronic structure and magnetism
| Autor: | Danil W. Boukhvalov, Georgy V. Pushkarev, Vladimir G. Mazurenko, Vladimir V. Mazurenko |
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| Rok vydání: | 2019 |
| Předmět: |
MOTION
Magnetism Phonon SUBSTRATE-INDUCED STRAIN STRUCTURAL PHASE TRANSITION General Physics and Astronomy PHONON 02 engineering and technology 01 natural sciences MAGNETISM FERROMAGNETISM Atom Condensed Matter - Materials Science 021001 nanoscience & nanotechnology CONFORMATION CALCULATIONS MAGNETIC CONFIGURATION SIMULATION VIBRATIONAL PROPERTIES 0210 nano-technology Ground state ELECTRONIC PROPERTIES Materials science MAGNETIC AND ELECTRONIC PROPERTIES SELENIUM VANADIUM COMPOUNDS ELECTRONIC STRUCTURE FOS: Physical sciences Electronic structure PHASE TRANSITION 010402 general chemistry Molecular physics ATOMS Condensed Matter - Strongly Correlated Electrons FERROMAGNETIC AND ANTI-FERROMAGNETIC CALCULATION FERROMAGNETIC MATERIALS Monolayer Antiferromagnetism Physical and Theoretical Chemistry PHONON DISPERSIONS ARTICLE Electronic band structure FIRST-PRINCIPLES CALCULATION Strongly Correlated Electrons (cond-mat.str-el) MONOLAYERS Materials Science (cond-mat.mtrl-sci) 22647 22653 0104 chemical sciences GROUND STATE |
| Zdroj: | Phys. Chem. Chem. Phys. Physical Chemistry Chemical Physics |
| DOI: | 10.48550/arxiv.1909.11134 |
| Popis: | First principles calculations of the magnetic and electronic properties of VSe2 describing the transition between two structural phases (H,T) were performed. The results of the calculations evidence a rather low energy barrier (0.60 eV for the monolayer) for the transition between the phases. The energy required for the deviation of a Se atom or whole layer of selenium atoms by a small angle of up to 10° from their initial positions is also rather low, 0.32 and 0.19 eV/Se, respectively. The changes in the band structure of VSe2 caused by these motions of Se atoms should be taken into account for analysis of the experimental data. Simulations of the strain effects suggest that the experimentally observed T phase of the VSe2 monolayer is the ground state due to substrate-induced strain. Calculations of the difference in the total energies of the ferromagnetic and antiferromagnetic configurations evidence that the ferromagnetic configuration is the ground state of the system for all stable and intermediate atomic structures. Calculated phonon dispersions suggest a visible influence of the magnetic configurations on the vibrational properties. This journal is © the Owner Societies. |
| Databáze: | OpenAIRE |
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