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Pressure-Driven Structural Phase Transitions and Superconductivity of Ternary Hydride MgVH6

Journal of physical chemistry. C, 2021-02, Vol.125 (5), p.3150-3156

2021

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Pressure-induced reconstructive phase transitions, polarization with metallicity, and enhanced hardness in antiperovskite MgCNi3

Physical chemistry chemical physics : PCCP, 2021-09, Vol.23 (33), p.18221-18226

2021

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Prediction of a novel magnetoelectric switching mechanism in multiferroics

Physical review letters, 2014-02, Vol.112 (5), p.057202-057202, Article 057202

2014

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Strain-induced structural phase transition, electric polarization and unusual electric properties in photovoltaic materials CsMI3 (M = Pb, Sn)

RSC advances, 2020-03, Vol.10 (21), p.12432-12438

2020

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Semiconductor-to-metal reconstructive phase transition and superconductivity of anti-perovskite Ca3PN under hydrostatic pressure

Journal of materials chemistry. C, Materials for optical and electronic devices, 2020-10, Vol.8 (37), p.13072-13078

2020

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Large polarization and dielectric response in epitaxial SrZrO3 films

Physical chemistry chemical physics : PCCP, 2016-03, Vol.18 (11), p.7680-7687

2016

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Determination of Structures, Stabilities, and Electronic Properties for Bimetallic Cesium-Doped Gold Clusters: A Density Functional Theory Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-08, Vol.115 (33), p.9273-9281

2011

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Roles of charge state and interatomic distance in the magnetic properties of C-doped MgO

Chemical physics letters, 2015-02, Vol.621, p.52-57

2015

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Creating multiferroics with large tunable electrical polarization from paraelectric rare-earth orthoferrites

Journal of physics. Condensed matter, 2014-11, Vol.26 (47), p.472201-472201

2014

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Hydrostatic pressure induced structural phase transition and mechanical properties of fluoroperovskite

Journal of physics. Condensed matter, 2019-12, Vol.31 (50), p.505406-505406

2019

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Comparing hydrostatic-pressure- and epitaxial-strain-induced phase transitions in multiferroic PbNiO3 from first principles

Solid state communications, 2015-02, Vol.203, p.75-80

2015

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Structural phases arising from reconstructive and isostructural transitions in high-melting-point oxides under hydrostatic pressure: A first-principles study

Physical review. B, 2018-01, Vol.97 (2), Article 020103

2018

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Theoretical studies of the optical and EPR spectra for Fe3+ ion in the MF3:Fe3+ ( M =Al, Ga) systems

Journal of luminescence, 2010-03, Vol.130 (3), p.451-454

2010

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Study of the Geometric Structures, Electronic and Magnetic Properties of Aluminium-Antimony Alloy Clusters

Zeitschrift für Naturforschung. A, A journal of physical sciences, 2019-02, Vol.74 (2), p.109-120

2019

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Pressure effect on the properties of magnetic moments and phase transitions in YMnO3 from first principles

2016-01

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Density functional study on size-dependent structures, stabilities, electronic and magnetic properties of AunM (M = Al and Si, n = 1–9) clusters: comparison with pure gold clusters

Journal of molecular modeling, 2012-07, Vol.18 (7), p.3061-3072

2012

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Novel type of ferroelectricity in brownmillerite structures: A first-principles study

Physical review materials, 2018-08, Vol.2 (8), Article 084402

2018

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Magneto-elastic effects and thermodynamic properties of ferromagnetic hcp Co

Physica. B, Condensed matter, 2014-05, Vol.441, p.72-79

2014

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Pressure-induced structural transition and thermodynamic properties of NbN and effect of metallic bonding on its hardness

Europhysics letters, 2010-12, Vol.92 (5), p.56002

2010

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Pressure-induced structural transition of OsN2 and effect of metallic bonding on its hardness

Europhysics letters, 2011-09, Vol.95 (6), p.66005

2011

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A first principle study of pressure-induced effects on phase transitions, band structures and elasticity of zinc oxide

Materials science in semiconductor processing, 2014-07, Vol.23, p.63-71

2014

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A DFT study on equilibrium geometries, stabilities, and electronic properties of small bimetallic Na-doped Au n (n = 1-9) clusters: comparison with pure gold clusters

Journal of molecular modeling, 2012-01, Vol.18 (1), p.329-338

2012

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Local structure and EPR g factors for KAl(MoO4)2:Cr and RbIn(MoO4)2:Cr systems

Journal of alloys and compounds, 2008-01, Vol.448 (1-2), p.6-10

2008

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Geometries, stabilities, electronic, and magnetic properties of small aluminum cluster anions doped with iron: A density functional theory study

Computational and theoretical chemistry, 2012-01, Vol.980, p.7-14

2012

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Effect on the EPR and site symmetry of Cr3+ ions doping spinel crystals: A complete energy matrices study

Chemical physics letters, 2007-02, Vol.436 (1-3), p.194-198

2007

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Pressure-Driven Structural Phase Transitions and Superconductivity of Ternary Hydride MgVH6

Pressure-induced reconstructive phase transitions, polarization with metallicity, and enhanced hardness in antiperovskite MgCNi3

Prediction of a novel magnetoelectric switching mechanism in multiferroics

Strain-induced structural phase transition, electric polarization and unusual electric properties in photovoltaic materials CsMI3 (M = Pb, Sn)

Semiconductor-to-metal reconstructive phase transition and superconductivity of anti-perovskite Ca3PN under hydrostatic pressure

Large polarization and dielectric response in epitaxial SrZrO3 films

Determination of Structures, Stabilities, and Electronic Properties for Bimetallic Cesium-Doped Gold Clusters: A Density Functional Theory Study

Roles of charge state and interatomic distance in the magnetic properties of C-doped MgO

Creating multiferroics with large tunable electrical polarization from paraelectric rare-earth orthoferrites

Hydrostatic pressure induced structural phase transition and mechanical properties of fluoroperovskite

Comparing hydrostatic-pressure- and epitaxial-strain-induced phase transitions in multiferroic PbNiO3 from first principles

Structural phases arising from reconstructive and isostructural transitions in high-melting-point oxides under hydrostatic pressure: A first-principles study

Theoretical studies of the optical and EPR spectra for Fe3+ ion in the MF3:Fe3+ ( M =Al, Ga) systems

Study of the Geometric Structures, Electronic and Magnetic Properties of Aluminium-Antimony Alloy Clusters

Pressure effect on the properties of magnetic moments and phase transitions in YMnO3 from first principles

Density functional study on size-dependent structures, stabilities, electronic and magnetic properties of AunM (M = Al and Si, n = 1–9) clusters: comparison with pure gold clusters

Novel type of ferroelectricity in brownmillerite structures: A first-principles study

Magneto-elastic effects and thermodynamic properties of ferromagnetic hcp Co

Pressure-induced structural transition and thermodynamic properties of NbN and effect of metallic bonding on its hardness

Pressure-induced structural transition of OsN2 and effect of metallic bonding on its hardness

A first principle study of pressure-induced effects on phase transitions, band structures and elasticity of zinc oxide

A DFT study on equilibrium geometries, stabilities, and electronic properties of small bimetallic Na-doped Au n (n = 1-9) clusters: comparison with pure gold clusters

Local structure and EPR g factors for KAl(MoO4)2:Cr and RbIn(MoO4)2:Cr systems

Geometries, stabilities, electronic, and magnetic properties of small aluminum cluster anions doped with iron: A density functional theory study

Effect on the EPR and site symmetry of Cr3+ ions doping spinel crystals: A complete energy matrices study

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