List of works - Audrius Alkauskas

A hybrid density functional study of lithium in ZnO: Stability, ionization levels, and diffusion

scientific article published on 12 November 2009

A hybrid functional scheme for defect levels and band alignments at semiconductor-oxide interfaces

scientific article published in February 2010

Alignment of Defect Energy Levels at Si-SiO[sub 2] Interface from Hybrid Density Functional Calculations

scientific article published in 2010

Alignment of hydrogen-related defect levels at the interface

scientific article published in December 2007

Band Offsets at Semiconductor-Oxide Interfaces from Hybrid Density-Functional Calculations

scientific article published on 3 September 2008

Band alignments and defect levels in Si–HfO2 gate stacks: Oxygen vacancy and Fermi-level pinning

scientific article published on 31 March 2008

Band-edge problem in the theoretical determination of defect energy levels: The O vacancy in ZnO as a benchmark case

scientific article published on 12 September 2011

Calcium as a nonradiative recombination center in InGaN

scientific article published on 13 January 2017

Capturing EELS in the reciprocal space

scientific article published in June 2011

Charge state of the O2 molecule during silicon oxidation through hybrid functional calculations

scientific article published on 17 October 2008

Charge transition levels of carbon-, oxygen-, and hydrogen-related defects at the SiC/SiO2interface through hybrid functionals

scientific article published on 29 December 2011

Charge transition levels of the Ge dangling bond defect at Ge/insulator interfaces

scientific article published in October 2008

Comment on “Comparative study of ab initio nonradiative recombination rate calculations under different formalisms”

scientific article published on 23 February 2018

Conformational stability of bicyclo[3.3.1]nonane-2,6-dione and bicyclo[3.3.1]nonane-2,9-dione: ab initio calculations and vibrational spectroscopy studies

scientific article published in May 2001

Deep donor state of the copper acceptor as a source of green luminescence in ZnO

Defect Energy Levels in Density Functional Calculations: Alignment and Band Gap Problem

scientific article published on 25 July 2008

Defect Levels of the Ge Dangling Bond Defect

scientific article published in 2010

Defect identification based on first-principles calculations for deep level transient spectroscopy

Defect levels of carbon-related defects at the SiC/SiO2interface from hybrid functionals

scientific article published on 16 May 2011

Defect levels of dangling bonds in silicon and germanium through hybrid functionals

scientific article published on 18 August 2008

Defect levels through hybrid density functionals: Insights and applications

scientific article published on 24 March 2011

Dynamic structure factors of Cu, Ag, and Au: Comparative study from first principles

scholarly article in Physical Review B, vol. 88 no. 19, November 2013

Effect of improved band-gap description in density functional theory on defect energy levels in -quartz

scientific article published in December 2007

Energy Level Alignment at Metal−Octaethylporphyrin Interfaces

scientific article published in December 2005

Energy levels of candidate defects at SiC∕SiO[sub 2] interfaces

scientific article published in 2010

Erratum: Hybrid-functional calculations with plane-wave basis sets: Effect of singularity correction on total energies, energy eigenvalues, and defect energy levels [Phys. Rev. B80, 085114 (2009)]

scientific article published on 11 January 2010

First principles investigation of defect energy levels at semiconductor-oxide interfaces: Oxygen vacancies and hydrogen interstitials in the Si–SiO2–HfO2 stack

scientific article published on 15 March 2009

First-Principles Calculations of Luminescence Spectrum Line Shapes for Defects in Semiconductors: The Example of GaN and ZnO

scientific article published in Physical Review Letters

First-Principles Calculations of Point Defects for Quantum Technologies

First-principles study of the mobility ofSrTiO3 ⬇️

article

First-principles theory of acceptors in nitride semiconductors

First-principles theory of nonradiative carrier capture via multiphonon emission ⬇️

scientific article published on 18 August 2014

First-principles theory of the luminescence lineshape for the triplet transition in diamond NV centres ⬇️

scientific article published on 17 July 2014

Gallium vacancy complexes as a cause of Shockley-Read-Hall recombination in III-nitride light emitters

scholarly article by Cyrus E. Dreyer et al published 4 April 2016 in Applied Physics Letters

Gaussian Form of Effective Core Potential and Response Function Basis Set Derived from Troullier−Martins Pseudopotential: Results for Ag and Au

Hybrid-functional calculations with plane-wave basis sets: Effect of singularity correction on total energies, energy eigenvalues, and defect energy levels

scientific article published on 24 August 2009

Iron as a source of efficient Shockley-Read-Hall recombination in GaN

Li-related defects in ZnO: Hybrid functional calculations

scientific article published in December 2009

Measurement and Control of Single Nitrogen-Vacancy Center Spins above 600 K

Native point defects and impurities in hexagonal boron nitride

scientific article published on 18 June 2018

Near-deterministic activation of room-temperature quantum emitters in hexagonal boron nitride

scientific article published on 14 September 2018

Observation of Individual Molecules Trapped on a Nanostructured Insulator

scientific article published in November 2004

Optical Signatures of Quantum Emitters in Suspended Hexagonal Boron Nitride.

scientific article published on 7 March 2017

Photoinduced Modification of Single-Photon Emitters in Hexagonal Boron Nitride

scientific article published on 12 December 2016

Protecting a Diamond Quantum Memory by Charge State Control

scientific article published on 5 September 2017

Publisher's Note: “First principles investigation of defect energy levels at semiconductor-oxide interfaces: Oxygen vacancies and hydrogen interstitials in the Si–SiO2–HfO2 stack” [J. Appl. Phys. 105, 061603 (2009)]

scientific article published on 15 June 2009

Role of excited states in Shockley-Read-Hall recombination in wide-band-gap semiconductors ⬇️

scientific article published on 25 May 2016

Sign reversal of drag in bilayer systems with in-plane periodic potential modulation

scientific article published on 26 November 2002

Site-selective adsorption of naphthalene-tetracarboxylic-dianhydride onAg(110): First-principles calculations

scholarly article in Physical Review B, vol. 73 no. 16, April 2006

Spinning up quantum defects in 2D materials

scientific article published on 01 May 2020

Strain broadening of the 1042-nm zero phonon line of the NV− center in diamond: A promising spectroscopic tool for defect tomography

scientific article published on 18 August 2017

Theoretical analysis of the momentum-dependent loss function of bulk Ag

Towards a Room-Temperature Spin Quantum Bus in Diamond via Electron Photoionization, Transport, and Capture ⬇️

scientific article published on 18 November 2016

Tutorial: Defects in semiconductors—Combining experiment and theory

Vibrational modes of negatively charged silicon-vacancy centers in diamond from ab initio calculations

scientific article published on 27 July 2018

Zn vacancy as a polaronic hole trap in ZnO

scientific article published on 10 March 2017

Zn vacancy-donor impurity complexes in ZnO

scientific article published on 27 March 2018

List of works by Audrius Alkauskas

A hybrid density functional study of lithium in ZnO: Stability, ionization levels, and diffusion

A hybrid functional scheme for defect levels and band alignments at semiconductor-oxide interfaces

Alignment of Defect Energy Levels at Si-SiO[sub 2] Interface from Hybrid Density Functional Calculations

Alignment of hydrogen-related defect levels at the interface

Band Offsets at Semiconductor-Oxide Interfaces from Hybrid Density-Functional Calculations

Band alignments and defect levels in Si–HfO2 gate stacks: Oxygen vacancy and Fermi-level pinning

Band-edge problem in the theoretical determination of defect energy levels: The O vacancy in ZnO as a benchmark case

Calcium as a nonradiative recombination center in InGaN

Capturing EELS in the reciprocal space

Charge state of the O2 molecule during silicon oxidation through hybrid functional calculations

Charge transition levels of carbon-, oxygen-, and hydrogen-related defects at the SiC/SiO2interface through hybrid functionals

Charge transition levels of the Ge dangling bond defect at Ge/insulator interfaces

Comment on “Comparative study of ab initio nonradiative recombination rate calculations under different formalisms”

Conformational stability of bicyclo[3.3.1]nonane-2,6-dione and bicyclo[3.3.1]nonane-2,9-dione: ab initio calculations and vibrational spectroscopy studies

Deep donor state of the copper acceptor as a source of green luminescence in ZnO

Defect Energy Levels in Density Functional Calculations: Alignment and Band Gap Problem

Defect Levels of the Ge Dangling Bond Defect

Defect identification based on first-principles calculations for deep level transient spectroscopy

Defect levels of carbon-related defects at the SiC/SiO2interface from hybrid functionals

Defect levels of dangling bonds in silicon and germanium through hybrid functionals

Defect levels through hybrid density functionals: Insights and applications

Dynamic structure factors of Cu, Ag, and Au: Comparative study from first principles

Effect of improved band-gap description in density functional theory on defect energy levels in -quartz

Energy Level Alignment at Metal−Octaethylporphyrin Interfaces

Energy levels of candidate defects at SiC∕SiO[sub 2] interfaces

Erratum: Hybrid-functional calculations with plane-wave basis sets: Effect of singularity correction on total energies, energy eigenvalues, and defect energy levels [Phys. Rev. B80, 085114 (2009)]

First principles investigation of defect energy levels at semiconductor-oxide interfaces: Oxygen vacancies and hydrogen interstitials in the Si–SiO2–HfO2 stack

First-Principles Calculations of Luminescence Spectrum Line Shapes for Defects in Semiconductors: The Example of GaN and ZnO

First-Principles Calculations of Point Defects for Quantum Technologies

First-principles study of the mobility ofSrTiO3 ⬇️

First-principles theory of acceptors in nitride semiconductors

First-principles theory of nonradiative carrier capture via multiphonon emission ⬇️

First-principles theory of the luminescence lineshape for the triplet transition in diamond NV centres ⬇️

Gallium vacancy complexes as a cause of Shockley-Read-Hall recombination in III-nitride light emitters

Gaussian Form of Effective Core Potential and Response Function Basis Set Derived from Troullier−Martins Pseudopotential: Results for Ag and Au

Hybrid-functional calculations with plane-wave basis sets: Effect of singularity correction on total energies, energy eigenvalues, and defect energy levels

Iron as a source of efficient Shockley-Read-Hall recombination in GaN

Li-related defects in ZnO: Hybrid functional calculations

Measurement and Control of Single Nitrogen-Vacancy Center Spins above 600 K

Native point defects and impurities in hexagonal boron nitride

Near-deterministic activation of room-temperature quantum emitters in hexagonal boron nitride

Observation of Individual Molecules Trapped on a Nanostructured Insulator

Optical Signatures of Quantum Emitters in Suspended Hexagonal Boron Nitride.

Photoinduced Modification of Single-Photon Emitters in Hexagonal Boron Nitride

Protecting a Diamond Quantum Memory by Charge State Control

Publisher's Note: “First principles investigation of defect energy levels at semiconductor-oxide interfaces: Oxygen vacancies and hydrogen interstitials in the Si–SiO2–HfO2 stack” [J. Appl. Phys. 105, 061603 (2009)]

Role of excited states in Shockley-Read-Hall recombination in wide-band-gap semiconductors ⬇️

Sign reversal of drag in bilayer systems with in-plane periodic potential modulation

Site-selective adsorption of naphthalene-tetracarboxylic-dianhydride onAg(110): First-principles calculations

Spinning up quantum defects in 2D materials

Strain broadening of the 1042-nm zero phonon line of the NV− center in diamond: A promising spectroscopic tool for defect tomography

Theoretical analysis of the momentum-dependent loss function of bulk Ag

Towards a Room-Temperature Spin Quantum Bus in Diamond via Electron Photoionization, Transport, and Capture ⬇️

Tutorial: Defects in semiconductors—Combining experiment and theory

Vibrational modes of negatively charged silicon-vacancy centers in diamond from ab initio calculations

Zn vacancy as a polaronic hole trap in ZnO

Zn vacancy-donor impurity complexes in ZnO