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Pseudopotentials for high-throughput DFT calculations

Computational materials science, 2014-01, Vol.81, p.446-452

2014

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I–II–V and I–III–IV half-Heusler compounds for optoelectronic applications: Comparative ab initio study

Journal of alloys and compounds, 2014-02, Vol.587, p.451-458

2014

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First-principles study of structural and electronic properties of C14-type Laves phase Al2Zr and Al2Hf

Computational materials science, 2014-02, Vol.83, p.27-34

2014

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Ab initio design of elastically isotropic TiZrNbMoVx high-entropy alloys

Journal of alloys and compounds, 2014-06, Vol.599, p.19-25

2014

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Rare-earth mononitrides

Progress in materials science, 2013-10, Vol.58 (8), p.1316-1360

2013

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The electronic structure of the antimony chalcogenide series: Prospects for optoelectronic applications

Journal of solid state chemistry, 2014-05, Vol.213, p.116-125

2014

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Magnetism, band gap and stability of half-metallic property for the quaternary Heusler alloys CoFeTiZ (Z=Si, Ge, Sn)

Journal of alloys and compounds, 2014-12, Vol.616, p.449-453

2014

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Stability, elastic properties and electronic structures of the stable Zr–Al intermetallic compounds: A first-principles investigation

Journal of alloys and compounds, 2014-03, Vol.590, p.50-60

2014

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Electronic structure and vibrational properties in cobalt-based full-Heusler compounds: A first principle study of Co2MnX (X=Si, Ge, Al, Ga)

Journal of alloys and compounds, 2013-05, Vol.560, p.215-222

2013

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First principles study of structural, electronic and magnetic properties of ZrFeTiAl, ZrFeTiSi, ZrFeTiGe and ZrNiTiAl

Journal of magnetism and magnetic materials, 2014-12, Vol.371, p.106-111

2014

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Density functional theory study on electronic and photocatalytic properties of orthorhombic AgInS2

Computational materials science, 2014-08, Vol.91, p.159-164

2014

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A first-principle study of half-metallic ferrimagnetism in the CoFeTiSb quaternary Heusler compound

Journal of magnetism and magnetic materials, 2014-03, Vol.354, p.65-69

2014

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First-principles calculations of elastic and thermodynamic properties of the four main intermetallic phases in Al–Zn–Mg–Cu alloys

Computational materials science, 2014-10, Vol.93, p.210-220

2014

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Theoretical and experimental studies on electronic structure and optical properties of Cu-doped ZnO

Journal of alloys and compounds, 2014-03, Vol.589, p.604-608

2014

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First-principles prediction of electronic structure and magnetic ordering of rare-earth metals doped ZnO

Journal of alloys and compounds, 2014-12, Vol.617, p.828-833

2014

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Half-metallicity in the half-Heusler RbSrC, RbSrSi and RbSrGe compounds

Journal of magnetism and magnetic materials, 2013-06, Vol.336, p.83-87

2013

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Mechanical strain dependent electronic and dielectric properties of two-dimensional honeycomb structures of MoX2 (X=S, Se, Te)

Physica. B, Condensed matter, 2013-06, Vol.419, p.66-75

2013

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Mechanical properties and electronic structure of anti-ReO3 structured cubic nitrides, M3N, of d block transition metals M: An ab initio study

Journal of alloys and compounds, 2014-05, Vol.595, p.80-86

2014

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Structural, electronic, optical and thermodynamic properties of cubic REGa3 (RE=Sc or Lu) compounds: Ab initio study

Journal of alloys and compounds, 2014-06, Vol.597, p.36-44

2014

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Doping effect on electronic structures and band gap of inverse Heusler compound: Ti2CrSn

Journal of magnetism and magnetic materials, 2014-10, Vol.367, p.33-39

2014

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Electronic structure and magnetism of new scandium-based full Heusler compounds: Sc2CoZ (Z=Si, Ge, Sn)

Journal of alloys and compounds, 2014-06, Vol.598, p.230-235

Birsan, A.

2014

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First-principles studies of the structural, elastic, electronic and thermal properties of Ni3Si

Computational materials science, 2013-03, Vol.69, p.40-45

2013

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Structural, electronic and optical properties of AgXY2(X=Al, Ga, In and Y=S, Se, Te)

Journal of alloys and compounds, 2014-12, Vol.617, p.575-583

2014

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Crystal structure, energy band and optical properties of dysprosium monophosphate DyPO4

Journal of alloys and compounds, 2014-12, Vol.617, p.281-286

2014

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Drug delivery system for an anticancer agent, chlorogenate-Zn/Al-layered double hydroxide nanohybrid synthesised using direct co-precipitation and ion exchange methods

Journal of solid state chemistry, 2014-09, Vol.217, p.31-41

2014

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Pseudopotentials for high-throughput DFT calculations

I–II–V and I–III–IV half-Heusler compounds for optoelectronic applications: Comparative ab initio study

First-principles study of structural and electronic properties of C14-type Laves phase Al2Zr and Al2Hf

Ab initio design of elastically isotropic TiZrNbMoVx high-entropy alloys

Rare-earth mononitrides

The electronic structure of the antimony chalcogenide series: Prospects for optoelectronic applications

Magnetism, band gap and stability of half-metallic property for the quaternary Heusler alloys CoFeTiZ (Z=Si, Ge, Sn)

Stability, elastic properties and electronic structures of the stable Zr–Al intermetallic compounds: A first-principles investigation

Electronic structure and vibrational properties in cobalt-based full-Heusler compounds: A first principle study of Co2MnX (X=Si, Ge, Al, Ga)

First principles study of structural, electronic and magnetic properties of ZrFeTiAl, ZrFeTiSi, ZrFeTiGe and ZrNiTiAl

Density functional theory study on electronic and photocatalytic properties of orthorhombic AgInS2

A first-principle study of half-metallic ferrimagnetism in the CoFeTiSb quaternary Heusler compound

First-principles calculations of elastic and thermodynamic properties of the four main intermetallic phases in Al–Zn–Mg–Cu alloys

Theoretical and experimental studies on electronic structure and optical properties of Cu-doped ZnO

First-principles prediction of electronic structure and magnetic ordering of rare-earth metals doped ZnO

Half-metallicity in the half-Heusler RbSrC, RbSrSi and RbSrGe compounds

Mechanical strain dependent electronic and dielectric properties of two-dimensional honeycomb structures of MoX2 (X=S, Se, Te)

Mechanical properties and electronic structure of anti-ReO3 structured cubic nitrides, M3N, of d block transition metals M: An ab initio study

Structural, electronic, optical and thermodynamic properties of cubic REGa3 (RE=Sc or Lu) compounds: Ab initio study

Doping effect on electronic structures and band gap of inverse Heusler compound: Ti2CrSn

Electronic structure and magnetism of new scandium-based full Heusler compounds: Sc2CoZ (Z=Si, Ge, Sn)

First-principles studies of the structural, elastic, electronic and thermal properties of Ni3Si

Structural, electronic and optical properties of AgXY2(X=Al, Ga, In and Y=S, Se, Te)

Crystal structure, energy band and optical properties of dysprosium monophosphate DyPO4

Drug delivery system for an anticancer agent, chlorogenate-Zn/Al-layered double hydroxide nanohybrid synthesised using direct co-precipitation and ion exchange methods

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