Structural phase transitions in VSe2: energetics, electronic structure and magnetism

Literature Information

Publication Date 2019-10-08
DOI 10.1039/C9CP03726H
Impact Factor 3.676
Authors

Georgy V. Pushkarev, Vladimir G. Mazurenko, Vladimir V. Mazurenko


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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.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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