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Electronic and bonding analysis of hardness in pyrite-type transition-metal pernitrides

Physical review. B, Condensed matter and materials physics, 2014-10, Vol.90 (13), Article 134102

2014

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First-principles investigation of the structural, mechanical and electronic properties of the NbO-structured 3d, 4d and 5d transition metal nitrides

Computational materials science, 2014-03, Vol.84, p.365-373

2014

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Unconventional superconductivity in 3d rocksalt transition metal carbides

Journal of materials chemistry. C, Materials for optical and electronic devices, 2019, Vol.7 (4), p.12619-12632

2019

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Dynamical stabilization in delafossite nitrides for solar energy conversion

Journal of materials chemistry. A, Materials for energy and sustainability, 2018, Vol.6 (42), p.20852-20860

2018

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Diffusion of Cd vacancy and interstitials of Cd, Cu, Ag, Au and Mo in CdTe: A first principles investigation

Solar energy, 2014-03, Vol.101, p.245-253

2014

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Diffusion of Te vacancy and interstitials of Te, Cl, O, S, P and Sb in CdTe: A density functional theory study

Solar energy materials and solar cells, 2014-09, Vol.128, p.343-350

2014

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Bandgap tuning in ZnxCd1−xTe superlattices through variable atomic ordering

The Journal of chemical physics, 2024-08, Vol.161 (6)

2024

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Study of B1 (NaCl-type) to B2 (CsCl-type) pressure-induced structural phase transition in BaS, BaSe and BaTe using ab initio computations

Journal of physics. Condensed matter, 2013-02, Vol.25 (7), p.075401-075401

2013

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Optical and transport measurement and first-principles determination of the ScN band gap

Physical review. B, Condensed matter and materials physics, 2015-01, Vol.91 (4), Article 045104

2015

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Structural, mechanical and electronic properties of 3d transition metal nitrides in cubic zincblende, rocksalt and cesium chloride structures: a first-principles investigation

Journal of physics. Condensed matter, 2014-01, Vol.26 (2), p.025404-025404

2014

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Structural and electronic properties of β-In2X3 (X=O, S, Se, Te) using ab initio calculations

Thin solid films, 2011-06, Vol.519 (16), p.5679-5683

2011

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First-principles phase diagram calculations for the rocksalt-structure quasibinary systems TiN-ZrN, TiN-HfN and ZrN-HfN

Journal of physics. Condensed matter, 2017-01, Vol.29 (3), p.035401-035401

2017

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Optoelectronic and mechanical properties of the orthogonal and tetragonal Cu2CdGe(SxSe1−x)4 semiconducting system via first principles methods

Journal of applied physics, 2022-05, Vol.131 (20)

2022

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Epitaxial growth of cubic WCy(001) on MgO(001)

Journal of alloys and compounds, 2021-04, Vol.860, p.1, Article 158403

2021

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Prediction of improved magnetization and stability in Fe16N2 through alloying

Journal of applied physics, 2019-09, Vol.126 (9)

2019

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Interrelationship of bonding strength with structural stability of ternary oxide phases of MgSnO3: A first-principles study

Physica. B, Condensed matter, 2022-07, Vol.637, p.413896, Article 413896

2022

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Aluminum nanoscale order in amorphous Al92Sm8 measured by fluctuation electron microscopy

Applied physics letters, 2005-04, Vol.86 (14)

2005

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Ab initio calculations for properties of MAX phases Ti2TlC, Zr2TlC, and Hf2TlC

Applied physics letters, 2006-03, Vol.88 (10)

2006

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Structural, energetic and elastic properties of Cu2ZnSn(SxSe1−x)4 (x=1, 0.75, 0.5, 0.25, 0) alloys from first-principles computations

Solar energy, 2014-04, Vol.102, p.276-281

2014

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Dislocation-driven surface dynamics on solids

Nature, 2004-05, Vol.429 (6987), p.49-52

2004

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Correlating structure and orbital occupation with the stability and mechanical properties of 3d transition metal carbides

Journal of alloys and compounds, 2022-01, Vol.891, p.161866, Article 161866

2022

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First-principles phase diagram calculations for the carbonate quasibinary systems CaCO3-ZnCO3, CdCO3-ZnCO3, CaCO3-CdCO3 and MgCO3-ZnCO3

Chemical geology, 2016-12, Vol.443, p.137-145

2016

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Improved optoelectronic properties in CdSexTe1−x through controlled composition and short-range order

Solar energy, 2019-12, Vol.194, p.742-750

2019

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Two-dimensional island dynamics: Role of step energy anisotropy

Surface science reports, 2006, Vol.60 (5), p.55-77

2006

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Super hard cubic phases of period VI transition metal nitrides: First principles investigation

Thin solid films, 2008-11, Vol.517 (2), p.824-827

2008

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Electronic and bonding analysis of hardness in pyrite-type transition-metal pernitrides

First-principles investigation of the structural, mechanical and electronic properties of the NbO-structured 3d, 4d and 5d transition metal nitrides

Unconventional superconductivity in 3d rocksalt transition metal carbides

Dynamical stabilization in delafossite nitrides for solar energy conversion

Diffusion of Cd vacancy and interstitials of Cd, Cu, Ag, Au and Mo in CdTe: A first principles investigation

Diffusion of Te vacancy and interstitials of Te, Cl, O, S, P and Sb in CdTe: A density functional theory study

Bandgap tuning in ZnxCd1−xTe superlattices through variable atomic ordering

Study of B1 (NaCl-type) to B2 (CsCl-type) pressure-induced structural phase transition in BaS, BaSe and BaTe using ab initio computations

Optical and transport measurement and first-principles determination of the ScN band gap

Structural, mechanical and electronic properties of 3d transition metal nitrides in cubic zincblende, rocksalt and cesium chloride structures: a first-principles investigation

Structural and electronic properties of β-In2X3 (X=O, S, Se, Te) using ab initio calculations

First-principles phase diagram calculations for the rocksalt-structure quasibinary systems TiN-ZrN, TiN-HfN and ZrN-HfN

Optoelectronic and mechanical properties of the orthogonal and tetragonal Cu2CdGe(SxSe1−x)4 semiconducting system via first principles methods

Epitaxial growth of cubic WCy(001) on MgO(001)

Prediction of improved magnetization and stability in Fe16N2 through alloying

Interrelationship of bonding strength with structural stability of ternary oxide phases of MgSnO3: A first-principles study

Aluminum nanoscale order in amorphous Al92Sm8 measured by fluctuation electron microscopy

Ab initio calculations for properties of MAX phases Ti2TlC, Zr2TlC, and Hf2TlC

Structural, energetic and elastic properties of Cu2ZnSn(SxSe1−x)4 (x=1, 0.75, 0.5, 0.25, 0) alloys from first-principles computations

Dislocation-driven surface dynamics on solids

Correlating structure and orbital occupation with the stability and mechanical properties of 3d transition metal carbides

First-principles phase diagram calculations for the carbonate quasibinary systems CaCO3-ZnCO3, CdCO3-ZnCO3, CaCO3-CdCO3 and MgCO3-ZnCO3

Improved optoelectronic properties in CdSexTe1−x through controlled composition and short-range order

Two-dimensional island dynamics: Role of step energy anisotropy

Super hard cubic phases of period VI transition metal nitrides: First principles investigation

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