Hybrid density functional calculations of hyperfine coupling tensor for hole-type defects in MgAl2O4

Aleksandrs Platoņenko; Deniss Grjaznovs; Jevgenijs Kotomins; Aleksandr Lushchik; Viktor Seeman; Anatolijs Popovs

doi:10.1016/j.nimb.2019.11.046

Hybrid density functional calculations of hyperfine coupling tensor for hole-type defects in MgAl2O4

Aleksandrs Platoņenko
, Deniss Grjaznovs^*
, Jevgenijs Kotomins
, Aleksandr Lushchik
, Viktor Seeman
, Anatolijs Popovs

^*Šī darba korespondējošais autors

University of Tartu

Zinātniskās darbības rezultāts: Devums žurnālam › Zinātniskais raksts (žurnālā) › koleģiāli recenzēts

15 Atsauces (Scopus)

Kopsavilkums

We have performed the density functional calculations (DFT) on the hole-type defects (V-centres) in magnesium aluminate spinel (MgAl₂O₄) following the results of recent paramagnetic resonance measurements (EPR) in Nucl. Inst. Methods Phys. Res. B 435 (2018) 31–37. The hybrid B3LYP functional calculations using large supercells of 448 atoms have demonstrated excellent results not only for bulk properties but also properties of the V-centres in MgAl₂O₄. Three types of V-centres have been considered and confirmed, namely V₁, V₂ and V₂₂. The DFT calculations have revealed the atomic relaxation pattern and spin density distribution around the hole-type defects that is suggested as an important complement to the experiments. Moreover, the calculated hyperfine coupling constants (HCCs) have been analyzed and compared with those from the measured EPR spectra. A good agreement between the calculated and measured HCC values is observed and discussed.

Oriģinālvaloda	Angļu
Lapas (no-līdz)	60-64
Lapu skaits	5
Žurnāls	Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
Sējums	464
DOIs	https://doi.org/10.1016/j.nimb.2019.11.046
Publikācijas statuss	Publicēts - 1 febr. 2020

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@article{e46188d314b6401d84e315d1490430f8,

title = "Hybrid density functional calculations of hyperfine coupling tensor for hole-type defects in MgAl2O4",

abstract = "We have performed the density functional calculations (DFT) on the hole-type defects (V-centres) in magnesium aluminate spinel (MgAl2O4) following the results of recent paramagnetic resonance measurements (EPR) in Nucl. Inst. Methods Phys. Res. B 435 (2018) 31{\textendash}37. The hybrid B3LYP functional calculations using large supercells of 448 atoms have demonstrated excellent results not only for bulk properties but also properties of the V-centres in MgAl2O4. Three types of V-centres have been considered and confirmed, namely V1, V2 and V22. The DFT calculations have revealed the atomic relaxation pattern and spin density distribution around the hole-type defects that is suggested as an important complement to the experiments. Moreover, the calculated hyperfine coupling constants (HCCs) have been analyzed and compared with those from the measured EPR spectra. A good agreement between the calculated and measured HCC values is observed and discussed.",

keywords = "Hole-type defects (V-centres), Hybrid DFT calculations (B3LYP), MgAl O (spinel)",

author = "Aleksandrs Platoņenko and Deniss Grjaznovs and Jevgenijs Kotomins and Aleksandr Lushchik and Viktor Seeman and Anatolijs Popovs",

note = "Publisher Copyright: {\textcopyright} 2019 Elsevier B.V.",

year = "2020",

month = feb,

day = "1",

doi = "10.1016/j.nimb.2019.11.046",

language = "English",

volume = "464",

pages = "60--64",

journal = "Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms",

issn = "0168-583X",

publisher = "Elsevier B.V.",

}

Hybrid density functional calculations of hyperfine coupling tensor for hole-type defects in MgAl2O4. / Platoņenko, Aleksandrs ; Grjaznovs, Deniss ; Kotomins, Jevgenijs u.c.
(gadā): Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms, Sēj. 464, 01.02.2020, lpp. 60-64.

Zinātniskās darbības rezultāts: Devums žurnālam › Zinātniskais raksts (žurnālā) › koleģiāli recenzēts

TY - JOUR

T1 - Hybrid density functional calculations of hyperfine coupling tensor for hole-type defects in MgAl2O4

AU - Platoņenko, Aleksandrs

AU - Grjaznovs, Deniss

AU - Kotomins, Jevgenijs

AU - Lushchik, Aleksandr

AU - Seeman, Viktor

AU - Popovs, Anatolijs

PY - 2020/2/1

Y1 - 2020/2/1

N2 - We have performed the density functional calculations (DFT) on the hole-type defects (V-centres) in magnesium aluminate spinel (MgAl2O4) following the results of recent paramagnetic resonance measurements (EPR) in Nucl. Inst. Methods Phys. Res. B 435 (2018) 31–37. The hybrid B3LYP functional calculations using large supercells of 448 atoms have demonstrated excellent results not only for bulk properties but also properties of the V-centres in MgAl2O4. Three types of V-centres have been considered and confirmed, namely V1, V2 and V22. The DFT calculations have revealed the atomic relaxation pattern and spin density distribution around the hole-type defects that is suggested as an important complement to the experiments. Moreover, the calculated hyperfine coupling constants (HCCs) have been analyzed and compared with those from the measured EPR spectra. A good agreement between the calculated and measured HCC values is observed and discussed.

AB - We have performed the density functional calculations (DFT) on the hole-type defects (V-centres) in magnesium aluminate spinel (MgAl2O4) following the results of recent paramagnetic resonance measurements (EPR) in Nucl. Inst. Methods Phys. Res. B 435 (2018) 31–37. The hybrid B3LYP functional calculations using large supercells of 448 atoms have demonstrated excellent results not only for bulk properties but also properties of the V-centres in MgAl2O4. Three types of V-centres have been considered and confirmed, namely V1, V2 and V22. The DFT calculations have revealed the atomic relaxation pattern and spin density distribution around the hole-type defects that is suggested as an important complement to the experiments. Moreover, the calculated hyperfine coupling constants (HCCs) have been analyzed and compared with those from the measured EPR spectra. A good agreement between the calculated and measured HCC values is observed and discussed.

KW - Hole-type defects (V-centres)

KW - Hybrid DFT calculations (B3LYP)

KW - MgAl O (spinel)

UR - https://www.sciencedirect.com/science/article/pii/S0168583X19308006

UR - https://www.scopus.com/pages/publications/85076719647

U2 - 10.1016/j.nimb.2019.11.046

DO - 10.1016/j.nimb.2019.11.046

M3 - Article

SN - 0168-583X

VL - 464

SP - 60

EP - 64

JO - Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms

JF - Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms

ER -

Hybrid density functional calculations of hyperfine coupling tensor for hole-type defects in MgAl2O4

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