Structural phase transitions in VSe2: energetics, electronic structure and magnetism†,Physical Chemistry Chemical Physics

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Structural phase transitions in VSe2: energetics, electronic structure and magnetism†
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2019-10-08 , DOI: 10.1039/c9cp03726h
Georgy V. Pushkarev _{1,

2,

3} , Vladimir G. Mazurenko _{1,

2,

3} , Vladimir V. Mazurenko _{1,

2,

3} , Danil W. Boukhvalov _{4,

5,

6,

7,

8}

Affiliation

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.

中文翻译：

VSe _2中的结构相变：高能，电子结构和磁性†

进行了描述两个结构相（H，T）之间跃迁的VSe ₂磁和电子性质的第一性原理计算。计算结果证明，相之间的过渡具有相当低的能量势垒（单层为0.60 eV）。Se原子或整个硒原子层偏离其初始位置最多10°的小角度所需的能量也相当低，分别为0.32 eV / Se和0.19 eV / Se。由Se原子的这些运动引起的VSe ₂的能带结构的变化应被考虑用于分析实验数据。应变效应的模拟表明，实验观察到的VSe _2的T相单层是由于底物引起的应变的基态。对铁磁和反铁磁构型的总能量之差的计算表明，对于所有稳定的和中间的原子结构，铁磁构型都是系统的基态。计算得出的声子色散表明，磁性结构对振动特性有明显影响。

更新日期：2019-10-17

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