Generalized Gradient Approximation Made Simple
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journal
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October 1996 |
Magnetic resonance identification of hydrogen at a zinc vacancy in ZnO
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July 2013 |
Comprehensive Ab Initio Study of Doping in Bulk ZnO with Group-V Elements
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March 2014 |
Zn vacancy-donor impurity complexes in ZnO
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March 2018 |
Projector augmented-wave method
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December 1994 |
Computational study of electron paramagnetic resonance spectra for Li and Ga vacancies in LiGaO2
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February 2020 |
Hybrid functionals based on a screened Coulomb potential
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May 2003 |
Electrostatic interactions between charged defects in supercells
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December 2010 |
N2− Radical Anions Trapped in Bulk Polycrystalline MgO
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March 2010 |
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
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journal
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September 2009 |
Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements
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October 1994 |
Computational identification of Ga-vacancy related electron paramagnetic resonance centers in β -Ga 2 O 3
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May 2019 |
From ultrasoft pseudopotentials to the projector augmented-wave method
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January 1999 |
Recharging behavior of nitrogen-centers in ZnO
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August 2014 |
Progress in ZnO Acceptor Doping: What Is the Best Strategy?
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journal
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January 2014 |
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
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journal
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June 2006 |
Zn vacancy as a polaronic hole trap in ZnO
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March 2017 |
All-electron magnetic response with pseudopotentials: NMR chemical shifts
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May 2001 |
First-principles study of native point defects in ZnO
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June 2000 |
Shallow acceptor complexes in p-type ZnO
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April 2013 |
First-principles calculations of hyperfine parameters
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February 1993 |
Implementation of a DFT-Based Method for the Calculation of the Zeeman g-Tensor in Periodic Systems with the Use of Numerical and Slater-Type Atomic Orbitals
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January 2009 |
Ab initioNMR Chemical Shift of Diamond, Chemical-Vapor-Deposited Diamond, and Amorphous Carbon
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September 1997 |
First-Principles Theory of the EPR Tensor in Solids: Defects in Quartz
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February 2002 |
Defects in Compound Semiconductors Caused by Molecular Nitrogen
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September 2009 |
Generalized Koopmans density functional calculations reveal the deep acceptor state of in ZnO
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May 2010 |
Koopmans’ condition for density-functional theory
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September 2010 |
Nitrogen pair − hydrogen complexes in ZnO and p-type doping.
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journal
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January 2012 |
Linear response approach to the calculation of the effective interaction parameters in the method
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journal
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January 2005 |
The A2Πu state of : Electric properties, fine and hyperfine coupling constants, and magnetic moments (g-factors). A theoretical study
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journal
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August 2008 |
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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July 1996 |
Why nitrogen cannot lead to p-type conductivity in ZnO
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December 2009 |
Magnetic Susceptibility of Insulators from First Principles
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May 1996 |
Fine and Hyperfine Structure in14N+2: TheB2Σ+u–X2Σ+g(0, 0) Band
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December 1998 |
ESR spectra of the zinc vacancy in ZnO
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journal
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September 1970 |
Computational study of electron paramagnetic resonance parameters for Mg and Zn impurities in β -Ga 2 O 3
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May 2019 |
Point defects in ZnO: an approach from first principles
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June 2011 |
First-principles theory of orbital magnetization
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February 2010 |
Many-electron self-interaction error in approximate density functionals
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November 2006 |
An electron bombardment procedure for generating cation and neutral radicals in solid neon matrices at 4 K: ESR study of 14N2+ and 15N2+
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June 1983 |
First-principles calculations for point defects in solids
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March 2014 |
Molecular doping of ZnO by ammonia: a possible shallow acceptor
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January 2015 |
Ab initio EPR parameters for dangling-bond defect complexes in silicon: Effect of Jahn-Teller distortion
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May 2012 |
Valence-band ordering and magneto-optic exciton fine structure in ZnO
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January 2002 |
Identification of a N-related shallow acceptor and electron paramagnetic resonance center in ZnO: N2+on the Zn site
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May 2013 |
Origin of p -type doping difficulty in ZnO: The impurity perspective
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August 2002 |
Finite-size corrections of defect energy levels involving ionic polarization
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July 2020 |
Molecular nitrogen (N2−) acceptors and isolated nitrogen (N−) acceptors in ZnO crystals
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July 2003 |
Ab initio
g
‐tensor calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces
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journal
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February 2010 |
Relativistic regular two‐component Hamiltonians
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journal
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September 1993 |
First-principles study of intrinsic point defects in ZnO: Role of band structure, volume relaxation, and finite-size effects
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journal
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May 2006 |
The Calculation of NMR Chemical Shifts in Periodic Systems Based on Gauge Including Atomic Orbitals and Density Functional Theory
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April 2010 |
Relativistic total energy using regular approximations
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December 1994 |