UB Paderborn / Katalog / Suche / in CDI

Identification of nitrogen acceptor in Cu2O: First-principles study

Applied physics letters, 2015-11, Vol.107 (22)

2015

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Reduced overpotentials for electrocatalytic water splitting over Fe- and Ni-modified BaTiO3

Physical chemistry chemical physics : PCCP, 2016, Vol.18 (42), p.29561-2957

2016

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Topology of boron substitutional defects in single-walled carbon nanotubes: A first-principles study

Carbon trends, 2024-06, Vol.15, p.100337, Article 100337

2024

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Self-trapped holes in BaTiO3

Journal of applied physics, 2018-08, Vol.124 (8)

2018

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Effect of hydrogen on magnetic properties in MgO studied by first-principles calculations and experiments

Scientific reports, 2022-06, Vol.12 (1), p.10063-10063, Article 10063

2022

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Structure of the hydrated Ca2+ and Cl−: Combined X-ray absorption measurements and QM/MM MD simulations study

Physical chemistry chemical physics : PCCP, 2010-01, Vol.12 (36), p.1876-1887

2010

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Identification of acceptor states in Li-doped p -type ZnO thin films

Applied physics letters, 2006-07, Vol.89 (4), p.042106-042106-3

2006

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Hydrogen passivation effect in nitrogen-doped ZnO thin films

Applied physics letters, 2005-03, Vol.86 (12), p.122107-122107-3

2005

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Band structures and native defects of ammonia borane

Physical review. B, Condensed matter and materials physics, 2009-08, Vol.80 (6), Article 064109

2009

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Theoretical study of the relative stability of wurtzite and rocksalt phases in MgO and GaN

Physical review. B, Condensed matter, 2001-03, Vol.63 (10), Article 104103

2001

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Stacking fault band structure in 4H–SiC and its impact on electronic devices

Applied physics letters, 2001-12, Vol.79 (26), p.4360-4362

2001

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Effects of the van der Waals Interactions on Structural and Electronic Properties of CH3NH3(Pb,Sn)(I,Br,Cl)3 Halide Perovskites

ACS omega, 2020-10, Vol.5 (40), p.25723-25732

2020

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Homogeneous Strain Deformation Path for the Wurtzite to Rocksalt High-Pressure Phase Transition in GaN

Physical review letters, 2001-01, Vol.86 (1), p.91-94

2001

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Passivated co-doping approach to bandgap narrowing of titanium dioxide with enhanced photocatalytic activity

Applied catalysis. B, Environmental, 2017-01, Vol.200, p.1-9

2017

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Effect of pressure on structural and elastic properties of SnSe: First-principles calculations

Solid state communications, 2022-02, Vol.342, p.114596, Article 114596

2022

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Effect of Sn-Doping on Behavior of Li-Intercalation in V2O5 Cathode Materials of Li-Ion Batteries: A Computational Perspective

Journal of physical chemistry. C, 2018-03, Vol.122 (11), p.5896-5907

2018

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The pressure effect on the structural, elastic, and mechanical properties of orthorhombic MgSiN2 from first-principles calculations

Solid state communications, 2021-10, Vol.336, p.114318, Article 114318

2021

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Elastic properties of perovskite A TiO3 ( A = Be, Mg, Ca, Sr, and Ba) and Pb B O3 ( B = Ti, Zr, and Hf): First principles calculations

Journal of applied physics, 2015-05, Vol.117 (17)

2015

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Theoretical study of strained porous graphene structures and their gas separation properties

Carbon (New York), 2013-04, Vol.54, p.359-364

2013

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Electronic and thermodynamic properties of native point defects in V2O5: a first-principles study

Physical chemistry chemical physics : PCCP, 2021-05, Vol.23 (19), p.11374-11387

2021

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Density-functional study of hydrazine doped single-walled carbon nanotubes as an n-type semiconductor

Physica. E, Low-dimensional systems & nanostructures, 2020-10, Vol.124, p.114306, Article 114306

2020

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Stability, diffusivity, and vibrational properties of monatomic and molecular hydrogen in wurtzite GaN

Physical review. B, Condensed matter, 2003-12, Vol.68 (23), Article 235203

2003

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Effect of Sn-Doping on Behavior of Li-Intercalation in V 2 O 5 Cathode Materials of Li-Ion Batteries: A Computational Perspective

Journal of physical chemistry. C, 2018-03, Vol.122 (11), p.5896-5907

2018

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Identification of Mn site in Mn-doped SrTiO3: First principles study

Ceramics international, 2017-08, Vol.43, p.S381-S385

2017

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Impurity effects in ZnO and nitrogen-doped ZnO thin films fabricated by MOCVD

Journal of crystal growth, 2006-01, Vol.287 (1), p.94-100

2006

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Identification of nitrogen acceptor in Cu2O: First-principles study

Reduced overpotentials for electrocatalytic water splitting over Fe- and Ni-modified BaTiO3

Topology of boron substitutional defects in single-walled carbon nanotubes: A first-principles study

Self-trapped holes in BaTiO3

Effect of hydrogen on magnetic properties in MgO studied by first-principles calculations and experiments

Structure of the hydrated Ca2+ and Cl−: Combined X-ray absorption measurements and QM/MM MD simulations study

Identification of acceptor states in Li-doped p -type ZnO thin films

Hydrogen passivation effect in nitrogen-doped ZnO thin films

Band structures and native defects of ammonia borane

Theoretical study of the relative stability of wurtzite and rocksalt phases in MgO and GaN

Stacking fault band structure in 4H–SiC and its impact on electronic devices

Effects of the van der Waals Interactions on Structural and Electronic Properties of CH3NH3(Pb,Sn)(I,Br,Cl)3 Halide Perovskites

Homogeneous Strain Deformation Path for the Wurtzite to Rocksalt High-Pressure Phase Transition in GaN

Passivated co-doping approach to bandgap narrowing of titanium dioxide with enhanced photocatalytic activity

Effect of pressure on structural and elastic properties of SnSe: First-principles calculations

Effect of Sn-Doping on Behavior of Li-Intercalation in V2O5 Cathode Materials of Li-Ion Batteries: A Computational Perspective

The pressure effect on the structural, elastic, and mechanical properties of orthorhombic MgSiN2 from first-principles calculations

Elastic properties of perovskite A TiO3 ( A = Be, Mg, Ca, Sr, and Ba) and Pb B O3 ( B = Ti, Zr, and Hf): First principles calculations

Theoretical study of strained porous graphene structures and their gas separation properties

Electronic and thermodynamic properties of native point defects in V2O5: a first-principles study

Density-functional study of hydrazine doped single-walled carbon nanotubes as an n-type semiconductor

Stability, diffusivity, and vibrational properties of monatomic and molecular hydrogen in wurtzite GaN

Effect of Sn-Doping on Behavior of Li-Intercalation in V 2 O 5 Cathode Materials of Li-Ion Batteries: A Computational Perspective

Identification of Mn site in Mn-doped SrTiO3: First principles study

Impurity effects in ZnO and nitrogen-doped ZnO thin films fabricated by MOCVD

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