Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/101692
Title: Structural phase transitions in VSe2: Energetics, electronic structure and magnetism
Authors: Pushkarev, G. V.
Mazurenko, V. G.
Mazurenko, V. V.
Boukhvalov, D. W.
Issue Date: 2019
Publisher: Royal Society of Chemistry
Citation: Structural phase transitions in VSe2: Energetics, electronic structure and magnetism / G. V. Pushkarev, V. G. Mazurenko, V. V. Mazurenko, et al. — DOI 10.1039/c9cp03726h // Physical Chemistry Chemical Physics. — 2019. — Vol. 21. — Iss. 40. — P. 22647-22653.
Abstract: 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.
Keywords: ATOMS
CALCULATIONS
ELECTRONIC PROPERTIES
ELECTRONIC STRUCTURE
FERROMAGNETIC MATERIALS
FERROMAGNETISM
GROUND STATE
MONOLAYERS
SELENIUM
FERROMAGNETIC AND ANTI-FERROMAGNETIC
FIRST-PRINCIPLES CALCULATION
MAGNETIC AND ELECTRONIC PROPERTIES
MAGNETIC CONFIGURATION
PHONON DISPERSIONS
STRUCTURAL PHASE TRANSITION
SUBSTRATE-INDUCED STRAIN
VIBRATIONAL PROPERTIES
VANADIUM COMPOUNDS
ARTICLE
CALCULATION
CONFORMATION
MAGNETISM
MOTION
PHASE TRANSITION
PHONON
SIMULATION
URI: http://hdl.handle.net/10995/101692
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 85073490707
PURE ID: 11100678
b5fa18ab-cc89-4f74-abfa-86ba6aa320f2
ISSN: 14639076
DOI: 10.1039/c9cp03726h
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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