Stress‐Driven Phase Transitions of SrI<sub>2</sub>: A First‐Principles Investigation

Dai, Jingjing; Feng, Qingguo

doi:10.1002/pssb.201900726

Cited by 16 publications

(8 citation statements)

References 44 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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“…The behavior of these metal poly-nitrogen compounds under high pressure are of great interests since it reflects the stability of these materials under extreme conditions. Moreover, new and interesting physics usually arises in such kinds of investi-gations since the high pressure technique has been an powerful tool to unravel the underlying nature together with relative theoretical simulations, for example as in [20][21][22].…”

Section: Introductionmentioning

confidence: 99%

First principles investigation of electron correlation and Lifshitz transition within iron polynitrides

Feng¹

2020

J. Phys.: Condens. Matter

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Metal poly-nitrogen compounds are gaining great interests as potential high energy density materials. Several iron polynitrides have been recently synthesized and investigated under high pressure (2018 Nature Communications 9 2756). In this work the electron correlations within these iron poly-nitrogen compounds were self-consistently determined, benchmarked with those obtained from linear response approach. Along with the increase of the concentration of nitrogen, the Coulomb interaction strengths show a monotonic decrease, where FeN and FeN2 are antiferromagnetic and the others are ferromagnetic. Then the electron correlation is studied along with the pressure, where the electrons are more delocalized as pressure becomes higher. One electronic topological transition was found for FeN2, owing to a breaking of symmetry of spin and a transition of magnetism induced by a structural change. The band structure, densities of states, Fermi surface and absorption spectra were calculated and discussed.

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Stress‐Driven Phase Transitions of SrI₂: A First‐Principles Investigation

Cited by 16 publications

References 44 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

First principles investigation of electron correlation and Lifshitz transition within iron polynitrides

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Stress‐Driven Phase Transitions of SrI2: A First‐Principles Investigation

Cited by 16 publications

References 44 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

First principles investigation of electron correlation and Lifshitz transition within iron polynitrides

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Stress‐Driven Phase Transitions of SrI₂: A First‐Principles Investigation

An Ab Initio Investigation of CdSnN₂ Under Uniaxial Compressions

An Ab Initio Investigation of CdSnN₂ Under Uniaxial Compressions