Behavior of intrinsic defects in BaF2 under uniaxial compressions: An ab initio investigation

Dai, Jingjing; Hu, Qingdan; Sun, Weiwei; Hu, Chunfeng; Oppeneer, Peter M.; Feng, Qingguo

doi:10.1016/j.mtcomm.2021.102730

Cited by 6 publications

(8 citation statements)

References 28 publications

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“…As shown in literatures, in some cases, applying stress or strain can effectively manipulate the electronic structure and mechanical properties of materials. [ 21–28 ] As for the II–IV–V 2 ceramics, it was recently discovered that XGeN 2 (X = Mg,Zn,Cd) and MSnN 2 (M = Mg,Zn) transit from

P n a 2_{1}

structure to Pnma structure under uniaxial compression along [100] direction at a certain value, [ 19,29,30 ] where MgGeN 2 and MgSnN 2 can stabilize at the newly discovered Pnma phase after fully removing the compression. Based on this, thickness‐dependent thin films were constructed and studied on their electronic properties.…”

Section: Introductionmentioning

confidence: 99%

An Ab Initio Investigation of CdSnN₂ Under Uniaxial Compressions

Li,

Chen,

Chang

et al. 2023

Physica Status Solidi (b)

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In this work the behaviors of orthorhombic CdSnN2 were computationally investigated under uniaxial compressions based on density function theory (DFT) calculations. The electronic and optical properties were corrected using a recently developed DFT‐1/2 scheme. When the compression was applied in [100] direction, a phase transition was observed from Pna21 to Pnma phase when the compression is larger than 30 GPa, while no phase change was observed for uniaxial compressions along [010] and [001] directions. For the former one, the band gap first increases until a maximum is arrived at 20 GPa with a value of 0.994 eV, followed with a reduction upon the critical pressure and nearly a constant after 30 GPa. When the compression is along [010] direction, the band gap nearly remains round 0.620 eV. In addition, the band gap shows a small increase and then shrinks monotonically in the investigated pressure range along with increasing compression in [001] direction. As for the mechanical properties, when the compression is along [100] direction, the bulk modulus nearly increases monotonically except for the transit region from 20 GPa to 29 GPa, and the shear modulus decreases upon to 29 GPa and then increases for the Pnma phase. When the compression is along [010] direction, the bulk modulus increases with a maximal around 25 GPa and then decreases, while the shear modulus monotonically decreases. With compression in [001] direction, the bulk modulus monotonically increases and the shear modulus decreases within the investigated pressure range. The absorption was also calculated and discussed. The anisotropic behaviors of CdSnN2 under uniaxial compressions may hence indicate some potential applications.This article is protected by copyright. All rights reserved.

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P n a 2_{1}

Section: Introductionmentioning

confidence: 99%

An Ab Initio Investigation of CdSnN₂ Under Uniaxial Compressions

Li,

Chen,

Chang

et al. 2023

Physica Status Solidi (b)

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“…A lot of similar works have been conducted, for instance, for alkali-earth metal halides, where new structural change and properties under uniaxial compressions are discovered. [26,27,29] Therefore, in this work, we would like to predict the behavior of MgGeN 2 under uniaxial compression to widen the potential…”

Section: Introductionmentioning

confidence: 99%

“…Actually, this has been an effective way to tune the properties as shown in the literature. [ 2,4,24–29 ] For ternary metal nitrides, Fang et al studied the behavior of

{MgSiN}_{2}

under hydrostatic pressure and discovered a phase transition. [ 30 ] In a later study, the mechanical properties of

{MgSiN}_{2}

were explored by Bootchanont et al under high pressure.…”

Section: Introductionmentioning

confidence: 99%

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A First‐Principles Investigation of MgGeN2 Under Uniaxial Compression

Chang

Chen

et al. 2022

Physica Status Solidi (b)

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The structural, electronic, mechanical and optical properties of MgGeN2 under uniaxial compression are computationally investigated with density functional theory calculations. When the uniaxial compression is along [010] and [001] directions, there is no phase transition. For uniaxial compression along [100] direction, a phase transition is observed from orthorhombic to Pnma phase at 40 GPa. The resulting Pnma structure is in a vertically stacking graphene‐like structure. Moreover, the electronic structure and mechanical moduli show anisotropic for uniaxial compression in the [100], [010], and [001] directions. The bulk modulus monotonically increases and the shear modulus decreases for uniaxial compression in the [001] direction, while the bulk modulus goes to a maximum followed by a drop, and the shear modulus continuously decreases for uniaxial compression in the [010] and [100] directions. As phase transition occurs, both the bulk and shear moduli dramatically increase. The bandgap basically shows a monotonic increase and then gives a drop after arriving at a maximum. For compression in the [100] direction, the bandgap gives a more rapid increase near critical pressure. In addition, the light absorption decreases upon the uniaxial compressions. Therefore, uniaxial compression can be utilized to modulate the properties of MgGeN2 and help to widen its applications.

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“…Han et al and Feng studied self-doping behavior and cation disorder in MgSnN 2 and MgGeN 2 , respectively [14,15]. In addition, XGeN 2 (X = Mg, Zn, Cd) and MgSnN 2 have also been investigated by applying compression [16][17][18][19], since facts have proved that applying stress or stain is not only a method to synthesize new materials [20,21], but also an effective way to modify the structure and properties of materials [22][23][24][25][26][27].It was discovered that MgGeN 2 and MgSnN 2 undergo phase transition under uniaxial compression in [100] direction, while the resulting high pressure Pnma phase can stabilize at ambient conditions when the compressure is fully removed [17,18]. The reduction in dimension has also been explored for MgGeN 2 of this high pressure phase and show promising thickness-dependent properties [28], as PtSe 2 films [29].…”

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confidence: 99%

A first-principles study of MgSnN₂ films using a DFT-1/2 approach

Chen

Chang

et al. 2023

Phys. Scr.

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The thin films of a newly discovered MgSnN$_2$ Pnma phase was studied using a recently developed DFT-1/2 functional. It was showing that the properties of the investigated films closely relate to the thickness. For those films with odd number of layers, the band gaps are accordingly 2.040 eV, 2.102 eV and 2.107 eV for three, five and seven layers, showing an increasing order along with depth. As for those with even number of layers, the band gaps show a reduction from 2.488 eV for double layer to 2.210 eV for four-layer and then to 2.136 eV for six-layer. The change of the band gap mainly comes from the bonding relation between the outmost surface layer and the secondary surface layer, and also due to the layer spacing and interlayer interaction strength. Moreover, the absorption spectra shows promising absorption peaks within visible range. Therefore, fabrication of films with thickness control can potentially be used to expand the applications of MgSnN$_2$ for energy harvest and semiconductors in device design.

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Behavior of intrinsic defects in BaF2 under uniaxial compressions: An ab initio investigation

Cited by 6 publications

References 28 publications

An Ab Initio Investigation of CdSnN₂ Under Uniaxial Compressions

An Ab Initio Investigation of CdSnN₂ Under Uniaxial Compressions

A First‐Principles Investigation of MgGeN2 Under Uniaxial Compression

A first-principles study of MgSnN₂ films using a DFT-1/2 approach

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Behavior of intrinsic defects in BaF2 under uniaxial compressions: An ab initio investigation

Cited by 6 publications

References 28 publications

An Ab Initio Investigation of CdSnN2 Under Uniaxial Compressions

An Ab Initio Investigation of CdSnN2 Under Uniaxial Compressions

A First‐Principles Investigation of MgGeN2 Under Uniaxial Compression

A first-principles study of MgSnN2 films using a DFT-1/2 approach

Contact Info

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Resources

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An Ab Initio Investigation of CdSnN₂ Under Uniaxial Compressions

An Ab Initio Investigation of CdSnN₂ Under Uniaxial Compressions

A first-principles study of MgSnN₂ films using a DFT-1/2 approach