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Determination of Formation Energies and Phase Diagrams of Transition Metal Oxides with DFT+U

Materials, 2020-09, Vol.13 (19), p.4303

2020

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Origin of subgap states in amorphous In-Ga-Zn-O

Journal of applied physics, 2013-10, Vol.114 (16)

2013

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Atomistic analysis of Li migration in Li1+xAlxTi2−x(PO4)3 (LATP) solid electrolytes

Solid state ionics, 2021-01, Vol.359, p.1, Article 115521

2021

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Generic origin of subgap states in transparent amorphous semiconductor oxides illustrated for the cases of In-Zn-O and In-Sn-O

Physica status solidi. A, Applications and materials science, 2015-07, Vol.212 (7), p.1476-1481

2015

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High-Throughput Screening of Rare-Earth-Lean Intermetallic 1-13-X Compounds for Good Hard-Magnetic Properties

Metals (Basel ), 2019-10, Vol.9 (10), p.1096

2019

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Barrier transmission of Dirac-like pseudospin-one particles

Physical review. B, Condensed matter and materials physics, 2011-09, Vol.84 (11), Article 115136

2011

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Experimental determination of the electro-acoustic properties of thin film AlScN using surface acoustic wave resonators

Journal of applied physics, 2019-08, Vol.126 (7)

2019

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Enhancing the optoelectronic properties of amorphous zinc tin oxide by subgap defect passivation: A theoretical and experimental demonstration

Physical review. B, 2017-06, Vol.95 (24), p.245204, Article 245204

2017

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Electrostatic treatment of charged interfaces in classical atomistic simulations

Modelling and simulation in materials science and engineering, 2022-07, Vol.30 (5), p.55004

2022

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First-principles calculation of electroacoustic properties of wurtzite (Al,Sc)N

Physical review. B, 2021-03, Vol.103 (11), p.1, Article 115204

2021

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Defects and Phase Formation in Non-Stoichiometric LaFeO3: a Combined Theoretical and Experimental Study

Chemistry of materials, 2021-12, Vol.33 (24), p.9473-9485

2021

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Rashba spin-orbit interaction in graphene armchair nanoribbons

The European physical journal. B, Condensed matter physics, 2013-12, Vol.86 (12), Article 502

2013

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Interplay of charge-transfer and Mott-Hubbard physics approached by an efficient combination of self-interaction correction and dynamical mean-field theory

Physical review. B, 2019-09, Vol.100 (11), p.1, Article 115125

2019

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Screening of rare-earth-lean intermetallic 1-11 and 1-11-X compounds of YNi9In2-type for hard-magnetic applications

Scripta materialia, 2018-09, Vol.154, p.295-299

2018

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Rashba spin-orbit-interaction-based quantum pump in graphene

Applied physics letters, 2012-09, Vol.101 (12), p.122405

2012

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Atomistic calculations of charged point defects at grain boundaries in SrTiO3

Physical review. B, 2021-08, Vol.104 (5), p.1

2021

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Influence of extended defects on the formation energy, hyperfine structure, and zero-field splitting of NV centers in diamond

Physical review. B, 2021-02, Vol.103 (8), p.1, Article 085305

2021

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Finite-frequency noise properties of the nonequilibrium Anderson impurity model

Physical review. B, Condensed matter and materials physics, 2012-09, Vol.86 (12), Article 125324

2012

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Atomic defects and dopants in ternary Z-phase transition-metal nitrides CrMN with M=V, Nb, Ta investigated with density functional theory

Physical review. B, 2017-09, Vol.96 (10)

2017

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Prediction of subgap states in Zn- and Sn-based oxides using various exchange-correlation functionals

Physical review. B, Condensed matter and materials physics, 2014-11, Vol.90 (19), Article 195142

2014

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Influence of Impurity Atoms on Hydrogen Diffusion into Ruthenium

Journal of physical chemistry. C, 2022-11, Vol.126 (46), p.19895-19903

2022

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Systematic Search for Lithium Ion Conducting Compounds by Screening of Compositions Combined with Atomistic Simulation

MRS Advances, 2017-01, Vol.2 (9), p.483-489

2017

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Atomistic analysis of Li migration in Li1+AlTi2−(PO4)3 (LATP) solid electrolytes

Solid state ionics, 2021-01, Vol.359, p.115521, Article 115521

2021

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Atomic Migration and Ordering of Binary Ferromagnetic Intermetallic L1 0 Phases and Influences of Alloying Elements and Electric Fields

Advanced engineering materials, 2023-09, Vol.25 (18)

2023

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Computational analysis of composition-structure-property-relationships in NZP-type materials for Li-ion batteries

Journal of applied physics, 2019-06, Vol.125 (21)

2019

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Determination of Formation Energies and Phase Diagrams of Transition Metal Oxides with DFT+U

Origin of subgap states in amorphous In-Ga-Zn-O

Atomistic analysis of Li migration in Li1+xAlxTi2−x(PO4)3 (LATP) solid electrolytes

Generic origin of subgap states in transparent amorphous semiconductor oxides illustrated for the cases of In-Zn-O and In-Sn-O

High-Throughput Screening of Rare-Earth-Lean Intermetallic 1-13-X Compounds for Good Hard-Magnetic Properties

Barrier transmission of Dirac-like pseudospin-one particles

Experimental determination of the electro-acoustic properties of thin film AlScN using surface acoustic wave resonators

Enhancing the optoelectronic properties of amorphous zinc tin oxide by subgap defect passivation: A theoretical and experimental demonstration

Electrostatic treatment of charged interfaces in classical atomistic simulations

First-principles calculation of electroacoustic properties of wurtzite (Al,Sc)N

Defects and Phase Formation in Non-Stoichiometric LaFeO3: a Combined Theoretical and Experimental Study

Rashba spin-orbit interaction in graphene armchair nanoribbons

Interplay of charge-transfer and Mott-Hubbard physics approached by an efficient combination of self-interaction correction and dynamical mean-field theory

Screening of rare-earth-lean intermetallic 1-11 and 1-11-X compounds of YNi9In2-type for hard-magnetic applications

Rashba spin-orbit-interaction-based quantum pump in graphene

Atomistic calculations of charged point defects at grain boundaries in SrTiO3

Influence of extended defects on the formation energy, hyperfine structure, and zero-field splitting of NV centers in diamond

Finite-frequency noise properties of the nonequilibrium Anderson impurity model

Atomic defects and dopants in ternary Z-phase transition-metal nitrides CrMN with M=V, Nb, Ta investigated with density functional theory

Prediction of subgap states in Zn- and Sn-based oxides using various exchange-correlation functionals

Influence of Impurity Atoms on Hydrogen Diffusion into Ruthenium

Systematic Search for Lithium Ion Conducting Compounds by Screening of Compositions Combined with Atomistic Simulation

Atomistic analysis of Li migration in Li1+AlTi2−(PO4)3 (LATP) solid electrolytes

Atomic Migration and Ordering of Binary Ferromagnetic Intermetallic L1 0 Phases and Influences of Alloying Elements and Electric Fields

Computational analysis of composition-structure-property-relationships in NZP-type materials for Li-ion batteries

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