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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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Rare-earth mononitrides

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

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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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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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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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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Electronic and magnetic properties of transition metal doped MgO sheet: A density-functional study

Computational materials science, 2014-04, Vol.86, p.180-185

2014

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Effect of non-metal elements (B, C, N, F, P, S) mono-doping as anions on electronic structure of SrTiO3

Computational materials science, 2013-11, Vol.79, p.69-74

2013

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Ab-initio investigation of half-metallic ferromagnetism in half-Heusler compounds XYZ (X=Li, Na, K and Rb; Y=Mg, Ca, Sr and Ba; Z=B, Al and Ga)

Journal of magnetism and magnetic materials, 2014-01, Vol.350, p.167-173

2014

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Ab-initio investigations on elastic properties in L12 structure Al3Sc and Al3Y under high pressure

Journal of alloys and compounds, 2014-02, Vol.585, p.587-593

2014

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First principles study of structural and electronic properties of cubic phase of ZrO2 and HfO2

Physica. B, Condensed matter, 2014-02, Vol.434, p.7-13

2014

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Crystal structure, electronic properties and optical band gap of KLa(1−x)Eux(PO3)4

Journal of alloys and compounds, 2014-10, Vol.609, p.222-227

2014

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Energy band gap and optical properties of lithium niobate from ab initio calculations

Computational materials science, 2013-11, Vol.79, p.125-131

2013

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Ab initio study of structural, electronic and thermodynamic properties of tungstate double perovskites Ba2MWO6 (M=Mg, Ni, Zn)

Computational materials science, 2013-09, Vol.77, p.316-321

2013

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First-principles investigation of half-metallic ferromagnetism of half-Heusler compounds XYZ

Journal of magnetism and magnetic materials, 2014-02, Vol.351, p.92-97

2014

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First-principle prediction of half-metallic ferrimagnetism in Mn-based full-Heusler alloys with highly ordered structure

Journal of magnetism and magnetic materials, 2013-05, Vol.333, p.162-168

2013

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Magnetic properties and origin of the half-metallicity of Ti2MnZ (Z=Al, Ga, In, Si, Ge, Sn) Heusler alloys with the Hg2CuTi-type structure

Journal of magnetism and magnetic materials, 2014-01, Vol.349, p.104-108

2014

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Electronic band structure and specific features of Sm2NiMnO6 compound: DFT calculation

Journal of magnetism and magnetic materials, 2013-09, Vol.342, p.80-86

2013

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Electron correlation and relativity of the 5f electrons in the U–Zr alloy system

Journal of nuclear materials, 2014-01, Vol.444 (1-3), p.356-358

2014

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First-principles investigations of electronic and mechanical properties for stable Ge2Sb2Te5 with van der Waals corrections

Computational materials science, 2014-02, Vol.82, p.66-69

2014

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Pseudopotentials for high-throughput DFT calculations

Rare-earth mononitrides

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

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)

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

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)

Electronic and magnetic properties of transition metal doped MgO sheet: A density-functional study

Effect of non-metal elements (B, C, N, F, P, S) mono-doping as anions on electronic structure of SrTiO3

Ab-initio investigation of half-metallic ferromagnetism in half-Heusler compounds XYZ (X=Li, Na, K and Rb; Y=Mg, Ca, Sr and Ba; Z=B, Al and Ga)

Ab-initio investigations on elastic properties in L12 structure Al3Sc and Al3Y under high pressure

First principles study of structural and electronic properties of cubic phase of ZrO2 and HfO2

Crystal structure, electronic properties and optical band gap of KLa(1−x)Eux(PO3)4

Energy band gap and optical properties of lithium niobate from ab initio calculations

Ab initio study of structural, electronic and thermodynamic properties of tungstate double perovskites Ba2MWO6 (M=Mg, Ni, Zn)

First-principles investigation of half-metallic ferromagnetism of half-Heusler compounds XYZ

First-principle prediction of half-metallic ferrimagnetism in Mn-based full-Heusler alloys with highly ordered structure

Magnetic properties and origin of the half-metallicity of Ti2MnZ (Z=Al, Ga, In, Si, Ge, Sn) Heusler alloys with the Hg2CuTi-type structure

Electronic band structure and specific features of Sm2NiMnO6 compound: DFT calculation

Electron correlation and relativity of the 5f electrons in the U–Zr alloy system

First-principles investigations of electronic and mechanical properties for stable Ge2Sb2Te5 with van der Waals corrections

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