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List of works by Adam Gali

13C hyperfine interactions in the nitrogen-vacancy centre in diamond

A silicon carbide room-temperature single-photon source.

scientific article published on 17 November 2013

Ab Initio Optoelectronic Properties of Silicon Nanoparticles: Excitation Energies, Sum Rules, and Tamm-Dancoff Approximation

scientific article published in August 2014

Ab Initio Study of Phosphorus Donors Acting as Quantum Bits in Silicon Nanowires

scientific article published on 15 June 2012

Ab initio description of highly correlated states in defects for realizing quantum bits

Ab initio supercell calculations on nitrogen-vacancy center in diamond: Electronic structure and hyperfine tensors

scholarly article in Physical Review B, vol. 77 no. 15, April 2008

Ab initiocharacterization of a Ni-related defect in diamond: The W8 center

scholarly article in Physical Review B, vol. 87 no. 24, June 2013

Ab initiodensity-functional supercell calculations of hydrogen defects in cubic SiC

scholarly article in Physical Review B, vol. 63 no. 24, May 2001

Ab initiostudy of nitrogen and boron substitutional impurities in single-wall SiC nanotubes

scholarly article in Physical Review B, vol. 73 no. 24, June 2006

Ab initiostudy of the split silicon-vacancy defect in diamond: Electronic structure and related properties

scholarly article in Physical Review B, vol. 88 no. 23, December 2013

Ab initiosupercell calculations on aluminum-related defects in SiC

scholarly article by Adam Gali et al published 31 January 2007 in Physical Review B

Ab initiotheoretical study of hydrogen and its interaction with boron acceptors and nitrogen donors in single-wall silicon carbide nanotubes

scholarly article by Adam Gali published 12 February 2007 in Physical Review B

Accurate Gap Levels and Their Role in the Reliability of Other Calculated Defect Properties

Accurate defect levels obtained from the HSE06 range-separated hybrid functional

scholarly article in Physical Review B, vol. 81 no. 15, April 2010

Accurate gap levels and their role in the reliability of other calculated defect properties

Accurate single-particle determination of the band gap in silicon nanowires

scholarly article in Physical Review B, vol. 76 no. 11, September 2007

Activation of shallow boron acceptor in C∕B coimplanted silicon carbide: A theoretical study

scholarly article by Adam Gali et al published 7 March 2005 in Applied Physics Letters

Aggregation of carbon interstitials in silicon carbide: A theoretical study

scientific article published on 8 September 2003

Anab initiostudy of local vibration modes of the nitrogen-vacancy center in diamond

article

Anharmonic vibrations of the dicarbon antisite defect in 4H-SiC

Anharmonicity of the C–H stretch mode in SiC: Unambiguous identification of hydrogen–silicon vacancy defect

Annealing simulations to determine the matrix interface structure of SiC quantum dots embedded in SiO2

Anti-site pair in SiC: a model of the DI center

Asymmetric Split-Vacancy Defects in SiC Polytypes: A Combined Theoretical and Electron Spin Resonance Study

scientific article published in Physical Review Letters

Boron and aluminium doping in SiC and its passivation by hydrogen

Challenges for ab initio defect modeling

Characterization of luminescent silicon carbide nanocrystals prepared by reactive bonding and subsequent wet chemical etching

scientific article published on 21 November 2011

Characterization of the nitrogen split interstitial defect in wurtzite aluminum nitride using density functional theory ⬇️

scholarly article by A. Szállás et al published 21 September 2014 in Journal of Applied Physics

Chemical Transformation of Carboxyl Groups on the Surface of Silicon Carbide Quantum Dots

scholarly article by Zsolt Szekrényes et al published 18 August 2014 in Journal of Physical Chemistry C

Coherent control of single spins in silicon carbide at room temperature

scientific article (publication date: December 2014)

Color Centers in Hexagonal Boron Nitride Monolayers: A Group Theory and Ab Initio Analysis

scientific article published on 18 April 2018

Comment on “Ab InitioElectronic and Optical Properties of theN−V−Center in Diamond”

scientific article published in Physical Review Letters

Comparative study of Si and Ge nanoparticles with exotic core phases for solar energy conversion

Computational design of in vivo biomarkers

scientific article published on 20 March 2014

Correlation between the antisite pair and theDIcenter in SiC

scholarly article in Physical Review B, vol. 67 no. 15, April 2003

DMRG on Top of Plane-Wave Kohn–Sham Orbitals: A Case Study of Defected Boron Nitride

scientific article published on 15 January 2021

Dark States of Single Nitrogen-Vacancy Centers in Diamond Unraveled by Single Shot NMR

scientific article published in Physical Review Letters

Defect states of substitutional oxygen in diamond

Defects Introduced by Electron-Irradiation at Low Temperatures in SiC

Defects at nitrogen site in electron-irradiated AlN

Defects in SiC: Theory

Defects inSiO2as the possible origin of near interface traps in theSiC∕SiO2system: A systematic theoretical study

scholarly article in Physical Review B, vol. 72 no. 11, September 2005

Defects of the SiC/SiO2 interface: energetics of the elementary steps of the oxidation reaction

Dicarbon antisite defect inn-type4H-SiC

scholarly article in Physical Review B, vol. 79 no. 11, March 2009

Diffusion of hydrogen in perfect,p-type doped, and radiation-damaged4H−SiC

scholarly article in Physical Review B, vol. 69 no. 23, June 2004

Direct correlation of crystal structure and optical properties in wurtzite/zinc-blende GaAs nanowire heterostructures

scholarly article in Physical Review B, vol. 83 no. 4, January 2011

Divacancy in 4H-SiC

scientific article published in Physical Review Letters

Donor levels in Si nanowires determined by hybrid-functional calculations

scholarly article in Physical Review B, vol. 79 no. 11, March 2009

Doping of phosphorus in chemical-vapor-deposited silicon carbide layers: A theoretical study

scholarly article by T. Hornos et al published 21 November 2005 in Applied Physics Letters

EPR and theoretical studies of negatively charged carbon vacancy in4H−SiC

scholarly article in Physical Review B, vol. 71 no. 19, May 2005

EPR and theoretical studies of positively charged carbon vacancy in 4H-SiC

EPR andab initiocalculation study on the EI4 center in4H- and6H-SiC

scholarly article in Physical Review B, vol. 82 no. 23, December 2010

Effect of oxygen on single-wall silicon carbide nanotubes studied by first-principles calculations

scholarly article by Á. Szabó & Adam Gali published 19 August 2009 in Physical Review B

Effect of symmetry breaking on the optical absorption of semiconductor nanoparticles

scholarly article in Physical Review B, vol. 84 no. 3, July 2011

Effects of boron on the microstructure and thermal stability of directionally solidified NiAl–Mo eutectic

Electrical Charge State Manipulation of Single Silicon Vacancies in a Silicon Carbide Quantum Optoelectronic Device

scientific article published on 25 September 2019

Electrical characterization of metastable carbon clusters inSiC: A theoretical study

scholarly article in Physical Review B, vol. 73 no. 3, January 2006

Electrically and mechanically tunable electron spins in silicon carbide color centers

scientific article published on 5 May 2014

Electrically driven optical interferometry with spins in silicon carbide

scientific article published on 22 November 2019

Electrically driven single-photon source at room temperature in diamond

article by N. Mizuochi et al published 15 April 2012 in Nature Photonics

Electron paramagnetic resonance and theoretical studies of Nb in 4H- and 6H-SiC

Electron paramagnetic resonance and theoretical studies of shallow phosphorous centers in3C-,4H-, and6H−SiC

article by Nguyen Tien Son et al published 1 February 2006 in Physical Review B

Electron-vibration coupling induced renormalization in the photoemission spectrum of diamondoids

scientific article

Electronic Configuration of Tungsten in 4H-, 6H-, and 15R-SiC

Electronic Structure of the Silicon Vacancy Color Center in Diamond

scientific article published in Physical Review Letters

Electronic and Optical Properties of Silicon Carbide Nanotubes and Nanoparticles Studied by Density Functional Theory Calculations: Effect of Doping and Environment

scholarly article by Márton Vörös & Adam Gali published 1 November 2012 in Journal of Computational and Theoretical Nanoscience

Electronic and optical properties of pure and modified diamondoids studied by many-body perturbation theory and time-dependent density functional theory

scientific article

Electronic structure of boron-interstitial clusters in silicon

Enhanced plasticity in a Zr-based bulk metallic glass composite with in situ formed intermetallic phases

article by G. Chen et al published 24 August 2009 in Applied Physics Letters

Enhancement of electron-nuclear hyperfine interaction at lattice defects in semiconducting single-walled carbon nanotubes studied by ab initio density functional theory calculations

scholarly article in Physical Review B, vol. 86 no. 23, December 2012

Erratum: Ab initio supercell calculations on nitrogen-vacancy center in diamond: Electronic structure and hyperfine tensors [Phys. Rev. B77, 155206 (2008)]

scholarly article published in Physical Review B

Excitation Properties of Silicon Vacancy in Silicon Carbide

scholarly article published May 2012

Excitation spectrum of point defects in semiconductors studied by time-dependent density functional theory

Excited states of the negatively charged nitrogen-vacancy color center in diamond

article by Yuchen Ma et al published 27 January 2010 in Physical Review B

Exotic phase Si nanoparticles and Si-ZnS nanocomposites: New paradigms to improve the efficiency of MEG solar cells

First Principles Identification of Divacancy Related Photoluminescence Lines in 4H and 6H-SiC

First Principles Investigation of Divacancy in SiC Polytypes for Solid State Qubit Application

First principles calculation of spin-related quantities for point defect qubit research

scientific article published in December 2018

First principles predictions of magneto-optical data for semiconductor point defect identification: the case of divacancy defects in 4H–SiC

article published in 2018

First principles study of point defects in SnS.

scientific article published on 3 November 2014

Fluorine Modification of the Surface of Diamondoids: A Time-Dependent Density Functional Study

Formation of NV centers in diamond: A theoretical study based on calculated transitions and migration of nitrogen and vacancy related defects

scholarly article in Physical Review B, vol. 89 no. 7, February 2014

Gate-Controlled Donor Activation in Silicon Nanowires

scientific article published on 01 September 2010

Germanium nanoparticles with non-diamond core structures for solar energy conversion

scholarly article by Márton Vörös et al published 2014 in Journal of Materials Chemistry A

Group theoretical analysis of nitrogen-vacancy center’s energy levels and selection rules

Group-II acceptors in wurtzite AlN: A screened hybrid density functional study

Harnessing no-photon exciton generation chemistry to engineer semiconductor nanostructures.

scientific article published on 6 September 2017

High-Energy Excitations in Silicon Nanoparticles

scientific article published on 01 November 2009

High-Pressure Core Structures of Si Nanoparticles for Solar Energy Conversion

scientific article published in Physical Review Letters

High-Throughput Study of Compositions and Optical Properties in Heavily Co-Doped Silicon Nanoparticles

article

High-fidelity spin and optical control of single silicon-vacancy centres in silicon carbide

scientific article published on 26 April 2019

Hybrid-DFT  +  V w method for band structure calculation of semiconducting transition metal compounds: the case of cerium dioxide

scientific article published on 11 September 2017

Hydrogen passivation of nitrogen in SiC

article published in 2003

Hyperfine coupling of point defects in semiconductors by hybrid density functional calculations: The role of core spin polarization

scholarly article in Physical Review B, vol. 88 no. 7, August 2013

Identification of Intrinsic Defects in SiC: Towards an Understanding of Defect Aggregates by Combining Theoretical and Experimental Approaches

Identification of Niobium in 4H-SiC by EPR and Ab Initio Studies

scholarly article published May 2012

Identification of a Frenkel-pair defect in electron-irradiated 3CSiC

scholarly article in Physical Review B, vol. 80 no. 12, September 2009

Identification of defects at the interface between 3C-SiC quantum dots and a SiO2 embedding matrix

Identification of divacancies in 4H-SiC

Identification of individualC13isotopes of nitrogen-vacancy center in diamond by combining the polarization studies of nuclear spins and first-principles calculations

scholarly article in Physical Review B, vol. 80 no. 24, December 2009

Identification of intrinsic defects in SiC: Towards an understanding of defect aggregates by combining theoretical and experimental approaches

Identification of positively charged carbon antisite-vacancy pairs in4H−SiC

scholarly article in Physical Review B, vol. 75 no. 24, June 2007

Identification of the Carbon Antisite-Vacancy Pair in4H-SiC

scientific article published in Physical Review Letters

Identification of the Negative Carbon Vacancy at Quasi-Cubic Site in 4H-SiC by EPR and Theoretical Calculations

Identification of the Negative Di-Carbon Antisite Defect in n-Type 4H-SiC

Identification of the binding site between bovine serum albumin and ultrasmall SiC fluorescent biomarkers

scientific article published on 01 May 2018

Immunomodulatory Potential of Differently-Terminated Ultra-Small Silicon Carbide Nanoparticles

scientific article published on 22 March 2020

Increasing impact ionization rates in Si nanoparticles through surface engineering: A density functional study

scholarly article in Physical Review B, vol. 87 no. 15, April 2013

Influence of Oxygen on the Absorption of Silicon Carbide Nanoparticles

scholarly article published March 2011

Introducing Color Centers to Silicon Carbide Nanocrystals for In Vivo Biomarker Applications: A First Principles Study

scholarly article published January 2013

Isolated Spin Qubits in SiC with a High-Fidelity Infrared Spin-to-Photon Interface

Large-Scale Electronic Structure Calculations of Vacancies in 4H-SiC Using the Heyd-Scuseria-Ernzerhof Screened Hybrid Density Functional

Limitations of the hybrid functional approach to electronic structure of transition metal oxides

scholarly article in Physical Review B, vol. 88 no. 4, July 2013

Limits of the scaled shift correction to levels of interstitial defects in semiconductors

scholarly article in Physical Review B, vol. 75 no. 15, April 2007

Local Thermal Expansion and the C-C Stretch Vibration of the Dicarbon Antisite in 4H SiC

article

Molecular-sized fluorescent nanodiamonds

scientific article published on 08 December 2013

Near-infrared luminescent cubic silicon carbide nanocrystals for in vivo biomarker applications: an ab initio study

scientific article published on 07 November 2012

Negative-Ucarbon vacancy in 4H-SiC: Assessment of charge correction schemes and identification of the negative carbon vacancy at the quasicubic site

scholarly article in Physical Review B, vol. 88 no. 23, December 2013

New Lines and Issues Associated with Deep Defect Spectra in Electron, Proton and 4 He Ion Irradiated 4H SiC

Optical Gaps in Pristine and Heavily Doped Silicon Nanocrystals: DFT versus Quantum Monte Carlo Benchmarks.

scientific article

Optical Nuclear Spin Polarization of Divacancies in SiC

Optical Properties of the Niobium Centre in 4H, 6H, and 15R SiC

scholarly article published January 2013

Optical absorption of diamond nanocrystals from ab initio density-functional calculations

scientific article (publication date: 23 October 2009)

Optical identification and electronic configuration of tungsten in 4H- and 6H-SiC

Optically controlled switching of the charge state of a single nitrogen-vacancy center in diamond at cryogenic temperatures.

scientific article published on 16 April 2013

Optoelectronic excitations and photovoltaic effect in strongly correlated materials ⬇️

scholarly article in Physical Review B, vol. 90 no. 16, October 2014

Passivation of p-type dopants in 4H-SiC by hydrogen

Photoluminescence, infrared, and Raman spectra of co-doped Si nanoparticles from first principles

article

Possibility for the electrical activation of the carbon antisite by hydrogen inSiC

scholarly article in Physical Review B, vol. 71 no. 3, January 2005

Preparation of Small Silicon Carbide Quantum Dots by Wet Chemical Etching

scientific article published in January 2012

Preparation of small silicon carbide quantum dots by wet chemical etching

scholarly article by David Beke et al published 11 July 2012 in Journal of Materials Research

Pressure and temperature dependence of the zero-field splitting in the ground state of NV centers in diamond: A first-principles study

scholarly article in Physical Review B, vol. 90 no. 23, December 2014

Proper Surface Termination for Luminescent Near-Surface NV Centers in Diamond

scientific article published on 25 July 2014

Properties of nitrogen-vacancy centers in diamond: the group theoretic approach

Protecting a Diamond Quantum Memory by Charge State Control

scientific article published on 5 September 2017

Publisher's Note: Formation of NV centers in diamond: A theoretical study based on calculated transitions and migration of nitrogen and vacancy related defects [Phys. Rev. B89, 075203 (2014)]

scholarly article in Physical Review B, vol. 89 no. 7, February 2014

Publisher's Note: “The absorption spectrum of hydrogenated silicon carbide nanocrystals from ab initio calculations” [Appl. Phys. Lett. 96, 051909 (2010)]

scholarly article by Márton Vörös et al published 15 February 2010 in Applied Physics Letters

Publisher’s Note: Divacancy in 4H-SiC [Phys. Rev. Lett.96, 055501 (2006)]

scientific article published in Physical Review Letters

Pulsed EPR studies of Phosphorus shallow donors in diamond and SiC

article by J. Isoya et al published April 2006 in Physica B

Quantum-confined single photon emission at room temperature from SiC tetrapods.

scientific article published in September 2014

Readout and control of a single nuclear spin with a metastable electron spin ancilla

scientific article

Role of screening in the density functional applied to transition-metal defects in semiconductors

scholarly article in Physical Review B, vol. 87 no. 20, May 2013

Room temperature quantum emission from cubic silicon carbide nanoparticles.

scientific article published on 24 July 2014

Room-Temperature Defect Qubits in Ultrasmall Nanocrystals

scientific article published on 14 February 2020

Scanning transmission electron microscope observations of defects in as-grown and pre-strained Mo alloy fibers

article

Shallow P Donors in 3C-, 4H- and 6H-SiC

scholarly article published October 2006

Silicon carbide quantum dots for bioimaging

scholarly article by David Beke et al published 28 September 2012 in Journal of Materials Research

Silicon-Carbide (SiC) Nanocrystal Technology and Characterization and Its Applications in Memory Structures

scientific article published on 29 November 2020

Single nickel-related defects in molecular-sized nanodiamonds for multicolor bioimaging: an ab initio study

scientific article

Solar Nanocomposites with Complementary Charge Extraction Pathways for Electrons and Holes: Si Embedded in ZnS

scientific article published in Physical Review Letters

Spin and photophysics of carbon-antisite vacancy defect in4Hsilicon carbide: A potential quantum bit

scholarly article in Physical Review B, vol. 91 no. 12, March 2015

Spin-controlled generation of indistinguishable and distinguishable photons from silicon vacancy centres in silicon carbide

scientific article published on 20 May 2020

Stabilization of point-defect spin qubits by quantum wells

scientific article published on 06 December 2019

Strain-Free Polarization Superlattice in Silicon Carbide: A Theoretical Investigation

scientific article published in Physical Review Letters

Strongly inhomogeneous distribution of spectral properties of silicon-vacancy color centers in nanodiamonds

article by Sarah Lindner et al published 7 November 2018 in New Journal of Physics

Studies of boron–interstitial clusters in Si

Surface-Mediated Energy Transfer and Subsequent Photocatalytic Behavior in Silicon Carbide Colloid Solutions

scientific article published on 24 November 2017

The (eg ⊗ eu) ⊗ Eg product Jahn–Teller effect in the neutral group-IV vacancy quantum bits in diamond

scientific article published on 12 February 2019

The Absorption of Diamondoids from Time-dependent Density Functional Calculations

The Silicon Vacancy in SiC

The absorption of oxygenated silicon carbide nanoparticles

scientific article published in August 2010

The absorption spectrum of hydrogenated silicon carbide nanocrystals from ab initio calculations

scholarly article by Márton Vörös et al published February 2010 in Applied Physics Letters

The mechanism of defect creation and passivation at the SiC/SiO2 interface

The mechanism of defect creation and passivation at the SiC/SiO2interface

The silicon vacancy in SiC

The spin-spin zero-field splitting tensor in the projector-augmented-wave method

scientific article

Theoretical Investigation of the Single Photon Emitter Carbon Antisite-Vacancy Pair in 4H-SiC

Theoretical and electron paramagnetic resonance studies of hyperfine interaction in nitrogen doped 4H and 6H SiC

Theoretical model of dynamic spin polarization of nuclei coupled to paramagnetic point defects in diamond and silicon carbide ⬇️

scholarly article by Viktor Ivády et al published 18 September 2015 in Physical Review B

Theoretical studies on nitrogen - oxygen complexes in silicon

Theoretical study of small silicon clusters in4H−SiC

scholarly article in Physical Review B, vol. 76 no. 16, October 2007

Theoretical study of the mechanism of dry oxidation of4H-SiC

scholarly article in Physical Review B, vol. 71 no. 23, June 2005

Theoretical unification of hybrid-DFT andDFT + Umethods for the treatment of localized orbitals ⬇️

scholarly article in Physical Review B, vol. 90 no. 3, July 2014

Theory of Neutral Divacancy in SiC: A Defect for Spintronics

Theory of Spin-Conserving Excitation of theN−V−Center in Diamond

scientific article published in Physical Review Letters

Theory of the neutral nitrogen-vacancy center in diamond and its application to the realization of a qubit

scholarly article in Physical Review B, vol. 79 no. 23, June 2009

Thermal stability of Cr–Cr3Si eutectic microstructures

Time-Dependent Density Functional Calculations on Hydrogenated Silicon Carbide Nanocrystals

scholarly article published March 2011

Time-Dependent Density Functional Study on the Excitation Spectrum of Point Defects in Semiconductors

Time-dependent density functional study on the excitation spectrum of point defects in semiconductors

Transition Metal Defects in Cubic and Hexagonal Polytypes of SiC: Site Selection, Magnetic and Optical Properties from Ab Initio Calculations

Tuning the Optical Gap of Nanometer-Size Diamond Cages by Sulfurization: A Time-Dependent Density Functional Study

scientific article published in Physical Review Letters

Two-site diamond-like point defects as new single-photon emitters

“Some like it shallower” – p-type doping in SiC

article by Peter Deák et al published January 2003 in Physica Status Solidi B

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