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Directional anisotropy, finite size effect and elastic properties of hexagonal boron nitride

Journal of physics. Condensed matter, 2016-07, Vol.28 (29), p.295302-295314

2016

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Effect of strong phonon-phonon coupling on the temperature dependent structural stability and frequency shift of 2D hexagonal boron nitride

Physical chemistry chemical physics : PCCP, 2016-01, Vol.18 (4), p.2672-2681

2016

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Delineating the role of ripples on the thermal expansion of 2D honeycomb materials: graphene, 2D h-BN and monolayer (ML)-MoS2

Physical chemistry chemical physics : PCCP, 2017-04, Vol.19 (16), p.1518-1526

2017

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The role of minor alloying elements on the stability and dispersion of yttria nanoclusters in nanostructured ferritic alloys: An ab initio study

Journal of nuclear materials, 2010-08, Vol.403 (1), p.113-116

2010

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Excitonic effects in oxyhalide scintillating host compounds

Journal of applied physics, 2014-10, Vol.116 (13)

2014

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Simulating radiation damage in a bcc Fe system with embedded yttria nanoparticles

Journal of nuclear materials, 2013-06, Vol.437 (1-3), p.317-325

2013

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Skutterudites under pressure: An ab initio study

Journal of applied physics, 2014-03, Vol.115 (9)

2014

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Temperature dependent structural properties and bending rigidity of pristine and defective hexagonal boron nitride

Journal of physics. Condensed matter, 2015-08, Vol.27 (31), p.315302-315302

2015

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Efficacy of surface error corrections to density functional theory calculations of vacancy formation energy in transition metals

Journal of physics. Condensed matter, 2010-09, Vol.22 (34), p.345501-345501

2010

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Non-equilibrium Green's function approach to the quasiparticle transport and magnetoresistance in hybrid magnetic tunnel junctions

Journal of magnetism and magnetic materials, 2011-11, Vol.323 (21), p.2554-2563

2011

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Assessment of the mechanical properties of monolayer graphene using the energy and strain-fluctuation methods

RSC advances, 2018-01, Vol.8 (48), p.27283-27292

2018

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Anharmonicity of optic modes in monolayer MoS2

Applied physics letters, 2016-03, Vol.108 (10)

2016

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Phase Stability and Thermoelectric Properties of the Mineral FeS2: An Ab Initio Study

Journal of physical chemistry. C, 2013-10, Vol.117 (41), p.21120-21131

2013

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First-principles calculation of phase equilibrium of V-Nb, V-Ta, and Nb-Ta alloys

Physical review. B, Condensed matter and materials physics, 2012-02, Vol.85 (5), Article 054202

2012

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Thermal properties of UO2 with a non-local exchange-correlation pressure correction: a systematic first principles DFT + U study

Modelling and simulation in materials science and engineering, 2013-09, Vol.21 (6)

2013

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Phase stability and lattice dynamics of ammonium azide under hydrostatic compression

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (43), p.29210-29225

2015

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Delineating the role of ripples on the thermal expansion of 2D honeycomb materials: graphene, 2D h-BN and monolayer (ML)-MoS 2

Physical chemistry chemical physics : PCCP, 2017-04, Vol.19 (16), p.10518-10526

2017

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Diffusion of Y and Ti/Zr in bcc iron: A first principles study

Journal of nuclear materials, 2011-12, Vol.419 (1), p.208-212

2011

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Thermoelectric properties of marcasite and pyrite FeX2 (X = Se, Te): a first principle study

RSC advances, 2014, Vol.4 (19), p.9424

2014

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Middle-layer ferromagnetism-induced transition of the tunnel magneto-resistance in double-barrier magnetic tunnel junctions: A non-equilibrium Green's function study

Europhysics letters, 2015-05, Vol.110 (4), p.47005-p1-47005-p6

2015

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Empirical potential influence and effect of temperature on the mechanical properties of pristine and defective hexagonal boron nitride

Materials research express, 2017-06, Vol.4 (6), p.65005

2017

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Temperature dependent phonon frequency shift and structural stability of free-standing graphene: a spectral energy density analysis

2d materials, 2015-08, Vol.2 (3), p.35014

2015

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Evolutionary algorithm based structure search for hard ruthenium carbides

Modelling and simulation in materials science and engineering, 2015-12, Vol.23 (8), p.85006-24

2015

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High-Pressure Structural Stability and Optical Properties of Scheelite-type ZrGeO4 and HfGeO4 X‑ray Phosphor Hosts

Journal of physical chemistry. C, 2014-02, Vol.118 (8), p.4325-4333

2014

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Bound pairs: Direct evidence for long-range attraction between like-charged colloids

Solid state communications, 2008-09, Vol.147 (9), p.360-365

2008

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Directional anisotropy, finite size effect and elastic properties of hexagonal boron nitride

Effect of strong phonon-phonon coupling on the temperature dependent structural stability and frequency shift of 2D hexagonal boron nitride

Delineating the role of ripples on the thermal expansion of 2D honeycomb materials: graphene, 2D h-BN and monolayer (ML)-MoS2

The role of minor alloying elements on the stability and dispersion of yttria nanoclusters in nanostructured ferritic alloys: An ab initio study

Excitonic effects in oxyhalide scintillating host compounds

Simulating radiation damage in a bcc Fe system with embedded yttria nanoparticles

Skutterudites under pressure: An ab initio study

Temperature dependent structural properties and bending rigidity of pristine and defective hexagonal boron nitride

Efficacy of surface error corrections to density functional theory calculations of vacancy formation energy in transition metals

Non-equilibrium Green's function approach to the quasiparticle transport and magnetoresistance in hybrid magnetic tunnel junctions

Assessment of the mechanical properties of monolayer graphene using the energy and strain-fluctuation methods

Anharmonicity of optic modes in monolayer MoS2

Phase Stability and Thermoelectric Properties of the Mineral FeS2: An Ab Initio Study

First-principles calculation of phase equilibrium of V-Nb, V-Ta, and Nb-Ta alloys

Thermal properties of UO2 with a non-local exchange-correlation pressure correction: a systematic first principles DFT + U study

Phase stability and lattice dynamics of ammonium azide under hydrostatic compression

Delineating the role of ripples on the thermal expansion of 2D honeycomb materials: graphene, 2D h-BN and monolayer (ML)-MoS 2

Diffusion of Y and Ti/Zr in bcc iron: A first principles study

Thermoelectric properties of marcasite and pyrite FeX2 (X = Se, Te): a first principle study

Middle-layer ferromagnetism-induced transition of the tunnel magneto-resistance in double-barrier magnetic tunnel junctions: A non-equilibrium Green's function study

Empirical potential influence and effect of temperature on the mechanical properties of pristine and defective hexagonal boron nitride

Temperature dependent phonon frequency shift and structural stability of free-standing graphene: a spectral energy density analysis

Evolutionary algorithm based structure search for hard ruthenium carbides

High-Pressure Structural Stability and Optical Properties of Scheelite-type ZrGeO4 and HfGeO4 X‑ray Phosphor Hosts

Bound pairs: Direct evidence for long-range attraction between like-charged colloids

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