2023
M. Maciaszek, V. Žalandauskas, A. Alkauskas, and L. Razinkovas
The SCAN density functional applied to color centers in diamond
Submitted (2023)
L. Hanlon , M. Olney-Freyser, M. W. Doherty, and L. Razinkovas
Enhancement of spin-to-charge conversion of diamond NV centers at ambient conditions using surface electrodes
Phys. Rev. B 107, 134111 (2023)
2022
F.-Z. Zhao, M. E. Turiansky, A. Alkauskas, and C. G. Van de Walle
Trap-assisted Auger-Meitner recombination from first principles
arXiv:2211.08642 (2022)
B. Vindolet, M.-P. Adam, L. Toraille, M. Chipaux, A. Hilberer, L. Razinkovas, A. Alkauskas, G. Thiering, A. Gali, M. De Feudis, M. Wilfried, N. Ngambou, J. Achard, A. Tallaire, M. Schmid, C. Becher, and J.-F. Roch
Optical properties of SiV and GeV color centers in nanodiamonds under hydrostatic pressures up to 180 GPa
Phys. Rev. B 106, 214109 (2022)
M. Maciaszek, L. Razinkovas, and A. Alkauskas
Thermodynamics of carbon point defects in hexagonal boron nitride
Phys. Rev. Mater. 6, 014005 (2022)
2021
L. Razinkovas, M. Maciaszek, F. Reinhard, M. W. Doherty, and A. Alkauskas
Photoionization of negatively charged NV centers in diamond: theory and ab initio calculations
Phys. Rev. B 104, 235301 (2021); preprint
L. Razinkovas, M. W. Doherty, N. B. Manson, C. G. Van de Walle, and A. Alkauskas
Vibrational and vibronic structure of isolated point defects: the nitrogen-vacancy center in diamond
Phys. Rev. B 104, 045303 (2021); preprint
M. E. Turiansky, A. Alkauskas, M. Engel, G. Kresse, D. Wickramaratne, J.-X. Shen, C. E. Dreyer, and C. G. Van de Walle
Nonrad: Computing nonradiative capture coefficients from first principles
Comput. Phys. Commun. 267, 108056 (2021)
2020
C. E. Dreyer, A. Alkauskas, J. L. Lyons, and C. G. Van de Walle
Radiative capture rates at deep defects from electronic structure calculations
Phys. Rev. B 102, 085305 (2020); preprint
L. Skuja, K. Šmits, A. Trukhin, F. Gahbauer, R. Ferber, M. Auziņš, L. Bušaitė, L. Razinkovas, M. Mackoit-Sinkevičienė, and A. Alkauskas
Dynamics of singlet oxygen molecule trapped in silica glass, studied by luminescence polarization anisotropy and density functional theory
J. Phys. Chem. C 124, 7244 (2020)
M. E. Turiansky, A. Alkauskas, and C. G. Van de Walle
Spinning up quantum defects in 2D (news & views)
Nat. Mater. 19, 487 (2020)
D. Wickramaratne, C. E. Dreyer, J.-X. Shen, J. L. Lyons, A. Alkauskas, and C. G. Van de Walle
Deep-level defects and impurities in InGaN alloys
Phys. Status Solidi B 257, 1900534 (2020)
2019
M. Mackoit-Sinkevičienė, M. Maciaszek, C. G. Van de Walle, and A. Alkauskas
Carbon dimer defect as a source of the 4.1 eV luminescence in hexagonal boron nitride
Appl. Phys. Lett. 115, 212101 (2019); preprint
L. C. Bassett, A. Alkauskas, A. L. Exarhos, and K.-M. Fu
Quantum defects by design
Nanophotonics 8, 1867 (2019)
Figure courtesy of M. Mackoit-Sinkevičienė
L. M. Oberg, E. Huang, P. M. Reddy, A. Alkauskas, A. D. Greentree, J. H. Cole, N. B. Manson, C. A. Meriles, and M. W. Doherty
Spin coherent quantum transport of electrons between defects in diamond
Nanophotonics 8, 1975 (2019)
M. E. Turiansky, A. Alkauskas, L. C. Bassett, and C. G. Van de Walle
Dangling bonds in hexagonal boron nitride as single-photon emitters
Phys. Rev. Lett. 123, 127401 (2019)
Y. K. Frodason, K. M. Johansen, A. Alkauskas, and L. Vines
Negative-U and polaronic behavior of the Zn-O divacancy in ZnO
Phys. Rev. B 99, 174106 (2019)
D. Wickramaratne, J.-X. Shen, C. E. Dreyer, A. Alkauskas, and C. G. Van de Walle
Electrical and optical properties of iron in GaN, AlN, and InN
Phys. Rev. B 99, 205202 (2019)
2018
D. Wickramaratne, C. E. Dreyer, B. Monserrat, J.-X. Shen, J. L. Lyons, A. Alkauskas, and C. G. Van de Walle
Defect identification based on first-principles calculations for deep level transient spectroscopy
Appl. Phys. Lett. 113, 192106 (2018)
N. V. Proscia, Z. Shotan, H. Jayakumar, P. Reddy, C. Cohen, M. Dollar, A. Alkauskas, M. W. Doherty, C. A. Meriles, and V. M. Menon
Near-deterministic activation of room temperature quantum emitters in hexagonal boron nitride
Optica 5, 1128 (2018)
Press: Phys.org Laser Focus World
E. Londero, G. Thiering, L. Razinkovas, A. Gali, and A. Alkauskas
Vibrational modes of negatively charged silicon-vacancy centers in diamond from ab initio calculations
Phys. Rev. B 98, 035306 (2018)
C. E. Dreyer, A. Alkauskas, J. L. Lyons, A. Janotti , and C. G. Van de Walle
First-principles calculations of point defects for quantum technologies
Annu. Rev. Mater. Res. 48, 1 (2018)
L. Weston, D. Wickramaratne, M. Mackoit, A. Alkauskas, and C. G. Van de Walle
Native point defects and impurities in hexagonal boron nitride
Phys. Rev. B 97, 214104 (2018); Errratum: Phys. Rev. B 97, 214104 (2018)
Y. K. Frodason, K. M. Johansen, T. S. Bjørheim, B. G. Svensson, and A. Alkauskas
Zn vacancy–donor impurity complexes in ZnO
Phys. Rev. B 97, 104109 (2018)
D. Wickramaratne, J.-X. Shen, A. Alkauskas, and C. G. Van de Walle
Comment on “Comparative study of ab initio nonradiative recombination rate calculations under different formalisms”
Phys. Rev. B 97, 077301 (2018)
2017
M. Pfender, N. Aslam, P. Simon, D. Antonov, G. Thiering, S. Burk, F. Fávaro de Oliveira, A. Denisenko, H. Fedder, J. Meijer, J. A. Garrido, A. Gali, T. Teraji, J. Isoya, M. W. Doherty, A. Alkauskas, A. Gallo, A. Grüneis, P. Neumann, and J. Wrachtrup
Protecting a diamond quantum memory by charge state control
Nano Lett. 17, 5931 (2017)
T. B. Biktagirov, A. N. Smirnov, V. Yu. Davydov, M. W. Doherty, A. Alkauskas, B. C. Gibson, and V. A. Soltamov
Strain broadening of the 1042-nm zero-phonon line of the NV center in diamond: a promising spectroscopic tool for defect tomography
Phys. Rev. B 96, 075205 (2017)
J. L. Lyons, A. Alkauskas, A. Janotti, and C. G. Van de Walle
Deep donor state of the copper acceptor as a source of green luminescence in ZnO
Appl. Phys. Lett. 111, 042101 (2017)
A. L. Exarhos, D. A. Hopper, R. R. Grote, A. Alkauskas, and L. C. Bassett
Optical signatures of quantum emitters in suspended hexagonal boron nitride
ACS Nano 11, 3328 (2017)
Y. K. Frodason, K. M. Johansen, T. S. Bjørheim, B. G. Svensson, and A. Alkauskas
The Zn vacancy as a polaronic hole trap in ZnO
Phys. Rev. B 95, 094105 (2017)
J.-X. Shen, D. Wickramaratne, C. E. Dreyer, A. Alkauskas, E. Young, J. S. Speck, and C. G. Van de Walle
Calcium as a nonradiative recombination center in InGaN
Appl. Phys. Express 10, 021001 (2017)
Z. Shotan, H. Jayakumar, C. R. Considine, M. Mackoit, H. Fedder, J. Wrachtrup, A. Alkauskas, M. W. Doherty, V. M. Menon, and C. A. Meriles
Photo-induced modification of single-photon emitters in hexagonal boron nitride
ACS Photonics 3, 2490 (2016)
M. W. Doherty, C. A. Meriles, A. Alkauskas, H. Fedder, M. J. Sellars, and N. B. Manson
Towards a room-temperature spin quantum bus in diamond via optical spin injection, transport and detection
Phys. Rev. X 6, 041035 (2016)
D. Wickramaratne, J.-X. Shen, C. E. Dreyer, M. Engel, M. Marsman, G. Kresse, S. Marcinkevičius, A. Alkauskas, and C. G. Van de Walle
Iron as a source of efficient Shockley-Read-Hall recombination in GaN
Appl. Phys. Lett. 109, 162107 (2016)
Press: Compound Semiconductor Phys.org Semiconductor Today EurekAlert!
A. Alkauskas, C. E. Dreyer, J. L. Lyons, and C. G. Van de Walle
Role of excited states in Shockley-Read-Hall recombination in wide-band-gap semiconductors
Phys. Rev. B 93, 201304 (2016)
Tutorial: Defects in semiconductors – combining experiment and theory
Gallium vacancy complexes as a cause of Shockley-Read-Hall recombination in III-nitride light emitters
Appl. Phys. Lett. 108, 141101 (2016)
Press: Phys.org Photonics.com DELFI.lt EurekAlert!
J. L. Lyons, A. Alkauskas, A. Janotti, and C. G. Van de Walle
First-principles theory of acceptors in nitride semiconductors
Phys. Stat. Solidi B 252, 900 (2015)
Puntukas electronic structure theory group 