Structural stability, band structure and magnetic properties of ZnS and Zn0.75Cr0.25S under pressure

Huang, Yuhong; Wang, Jie; Zhou, Yan; Zha, Gangqiang

doi:10.1016/j.jallcom.2012.09.031

Cited by 13 publications

(3 citation statements)

References 27 publications

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“…These results follow the same trend of the theoretical study of Gupta et al . and Huang et al ., but with a better description in value of the band gap of these materials, because that in this simulations we did not use the plane‐wave approximation, on the other hand, tends to overestimate these and other parameters of the electronic structure of these materials, and our results are in line with the experimental results reported by Ves et al …”

Section: Resultssupporting

confidence: 92%

A DFT Study of Structural and Electronic Properties of ZnS Polymorphs and its Pressure‐Induced Phase Transitions

et al. 2014

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A systematic first‐principles investigation, by using the density functional formalism with the nonlocal B3LYP approximation including a long‐range dispersion correction, has been performed to calculate the structural and electronic properties and phase transitions under pressure of the three phases of ZnS (cubic zinc blende, ZB, hexagonal wurtzite, W, and cubic rock salt, RS). Numerical and analytical fittings have been carried out to determine the equilibrium unit cell geometry and equation of state parameters for the ZnS phases. The band structures, energy gap, density of states, and vibrational frequencies and their pressure dependences are investigated. The present results illustrate that both phases, W and ZB, present very similar enthalpy and the RS phase becomes thermodynamically more stable than ZB and W structures at 15.0 and 15.5 GPa, respectively. These phase transitions are accompanied by an increase of the first shell coordination number of Zn atom and by a cell volume collapse of 13.9% and 14.3% for ZB and W phases, respectively. The atomic contributions of the conduction and valence bands, as well the binding energy for the Zn 3d orbital have been obtained.

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Section: Resultssupporting

confidence: 92%

A DFT Study of Structural and Electronic Properties of ZnS Polymorphs and its Pressure‐Induced Phase Transitions

et al. 2014

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“…That is to say, they are all stable and external pressure do not change the structural stability of ideal BiVO 4 and Vo‐BiVO 4 . The shear modulus

G_{H}

, bulk modulus

B_{H}

are obtained by Voigt‐Reuss‐Hill (VRH) method and can be expressed as:

G_{H} = \frac{1}{2} (G_{R} + G_{v}),

B_{H} = \frac{1}{2} (B {}_{R}+ B_{v}),

where

G_{R}

G_{v}

B_{R}

, and

B_{v}

are Reuss bulk modulus, Voigt bulk modulus, Reuss shear modulus, and Voigt shear modulus, respectively. Young's modulus

E

and Poisson's ratio

ν

are obtained using the following equations:

E = \frac{9 B_{H} G_{H}}{G_{H} + 3 B_{H}},

ν = \frac{3 B_{H} - 2 G_{H}}{2 (3 B_{H} + G_{H})} .

The values of

G_{H}

B_{H}

G_{H} / B_{H}

E

, and

ν

of ideal BiVO 4 under z‐axial pressure and Vo‐BiVO 4 under equiv...…”

Section: Resultsmentioning

confidence: 99%

Structural Stability, Electronic, and Optical Properties of BiVO₄ With Oxygen Vacancy Under Pressure

Huang

Yuan

et al. 2018

Physica Status Solidi (b)

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In this paper, first‐principles calculations are performed to investigate the elastic constants, structural stability, electronic properties, and optical properties of ideal BiVO4 and BiVO4 with oxygen vacancy (Vo‐BiVO4) under equivalent hydrostatic and z‐axial pressure. It is found that the structural stability of the material is not affected and the indirect band‐gap is well kept in BiVO4 and Vo‐BiVO4, independent of the applied pressure. Essentially, as the equivalent hydrostatic and z‐axial pressure is increased, the hybridization of O 2p, V 3d, and Bi 6s orbitals will be enhanced in the ideal BiVO4, while the hybridization of O 2p, V 3d, and Bi 6p orbitals is enhanced in Vo‐BiVO4. Moreover, the band edges are shifted to lower energies under pressure, resulting in substantially reduced band gap, which might facilitate the photocatalytic performance. The shape of the optical spectrum of ideal BiVO4 displays an exponential form while that of Vo‐BiVO4 shows leaf‐like form in the low energy range, although they have similar shapes in the whole energy range. The absorption amount increases with the increase of z‐axial pressure, which might improve the visible light absorption.

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“…Recently, DMSs based on III-V and II-VI semiconductors doped with magnetic elements have been intensively studied experimentally [8][9][10][11][12][13][14] as well as theoretically [15][16][17][18][19][20][21][22][23] to predict their magnetic properties with respect to their use in spintronics applications. The (II ¼ Be, Mg, Ca, Sr, and Ba; VI ¼ O, S, Se, and Te) alkaline-earth-chalcogenides belong to the II-VI group and they are important semiconductors due to signicant properties such as large band gaps and valence-band widths.…”

Section: Introductionmentioning

confidence: 99%

A novel theoretical design of electronic structure and half-metallic ferromagnetism in the 3d (V)-doped rock-salts SrS, SrSe, and SrTe for spintronics

et al. 2015

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Structural stability, band structure and magnetic properties of ZnS and Zn0.75Cr0.25S under pressure

Cited by 13 publications

References 27 publications

A DFT Study of Structural and Electronic Properties of ZnS Polymorphs and its Pressure‐Induced Phase Transitions

A DFT Study of Structural and Electronic Properties of ZnS Polymorphs and its Pressure‐Induced Phase Transitions

Structural Stability, Electronic, and Optical Properties of BiVO₄ With Oxygen Vacancy Under Pressure

A novel theoretical design of electronic structure and half-metallic ferromagnetism in the 3d (V)-doped rock-salts SrS, SrSe, and SrTe for spintronics

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Structural stability, band structure and magnetic properties of ZnS and Zn0.75Cr0.25S under pressure

Cited by 13 publications

References 27 publications

A DFT Study of Structural and Electronic Properties of ZnS Polymorphs and its Pressure‐Induced Phase Transitions

A DFT Study of Structural and Electronic Properties of ZnS Polymorphs and its Pressure‐Induced Phase Transitions

Structural Stability, Electronic, and Optical Properties of BiVO4 With Oxygen Vacancy Under Pressure

A novel theoretical design of electronic structure and half-metallic ferromagnetism in the 3d (V)-doped rock-salts SrS, SrSe, and SrTe for spintronics

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Structural Stability, Electronic, and Optical Properties of BiVO₄ With Oxygen Vacancy Under Pressure