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DFT modeling of Mn charged states in Ga1 − x Mn x As diluted ferromagnetic semiconductors: The cluster approach. / Krauklis, I.V.; Yu Podkopaeva, O.Y.; Chizhov, Y.V.

In: Semiconductors, Vol. 48, No. 8, 2014, p. 1010-1016.

Research output: Contribution to journal › Article

Harvard

Krauklis, IV, Yu Podkopaeva, OY & Chizhov, YV 2014, 'DFT modeling of Mn charged states in Ga1 − x Mn x As diluted ferromagnetic semiconductors: The cluster approach', Semiconductors, vol. 48, no. 8, pp. 1010-1016. https://doi.org/10.1134/S1063782614080168

APA

Krauklis, I. V., Yu Podkopaeva, O. Y., & Chizhov, Y. V. (2014). DFT modeling of Mn charged states in Ga1 − x Mn x As diluted ferromagnetic semiconductors: The cluster approach. Semiconductors, 48(8), 1010-1016. https://doi.org/10.1134/S1063782614080168

Vancouver

Krauklis IV, Yu Podkopaeva OY, Chizhov YV. DFT modeling of Mn charged states in Ga1 − x Mn x As diluted ferromagnetic semiconductors: The cluster approach. Semiconductors. 2014;48(8):1010-1016. https://doi.org/10.1134/S1063782614080168

Author

Krauklis, I.V. ; Yu Podkopaeva, O.Y. ; Chizhov, Y.V. / DFT modeling of Mn charged states in Ga1 − x Mn x As diluted ferromagnetic semiconductors: The cluster approach. In: Semiconductors. 2014 ; Vol. 48, No. 8. pp. 1010-1016.

BibTeX

@article{6465120b1bb04c108b417d06dd63a8a9,
title = "DFT modeling of Mn charged states in Ga1 − x Mn x As diluted ferromagnetic semiconductors: The cluster approach",
abstract = "Abstract—Quantum chemical cluster modeling of the high-symmetry nanoclusters Ga15MnAs16H36 and Ga12MnAs16H36 simulating the bulk of a GaAs crystal with Mn paramagnetic impurity center is carried out within the Density Functional Theory. A Generalized Gradient Approximation method PBEPBE/LanL2DZ is used to study the neutral Mn0 and ionized Mn– states of a Mn atom in the nanoclusters under consideration. The change of the charge state of the impurity center from Mn0 to Mn– leads to a considerable relaxation of Mn–As bonds in the immediate surroundings of the Mn atom and to the “p-hole” recombination. It also affects the spin density localization. The components of the g-tensor for both the neutral Mn0 and the ionized Mn– states are calculated by the Gauge-Independent Atomic Orbital (GIAO) method with the hybrid density-functional mPW1PW91. The resulting values of the g-factor are in good agreement with the experimental Electron Para-magnetic Resonance data. The results obtained confirm the applicability of the",
author = "I.V. Krauklis and {Yu Podkopaeva}, O.Y. and Y.V. Chizhov",
year = "2014",
doi = "10.1134/S1063782614080168",
language = "English",
volume = "48",
pages = "1010--1016",
journal = "Semiconductors",
issn = "1063-7826",
publisher = "МАИК {"}Наука/Интерпериодика{"}",
number = "8",

}

RIS

TY - JOUR

T1 - DFT modeling of Mn charged states in Ga1 − x Mn x As diluted ferromagnetic semiconductors: The cluster approach

AU - Krauklis, I.V.

AU - Yu Podkopaeva, O.Y.

AU - Chizhov, Y.V.

PY - 2014

Y1 - 2014

N2 - Abstract—Quantum chemical cluster modeling of the high-symmetry nanoclusters Ga15MnAs16H36 and Ga12MnAs16H36 simulating the bulk of a GaAs crystal with Mn paramagnetic impurity center is carried out within the Density Functional Theory. A Generalized Gradient Approximation method PBEPBE/LanL2DZ is used to study the neutral Mn0 and ionized Mn– states of a Mn atom in the nanoclusters under consideration. The change of the charge state of the impurity center from Mn0 to Mn– leads to a considerable relaxation of Mn–As bonds in the immediate surroundings of the Mn atom and to the “p-hole” recombination. It also affects the spin density localization. The components of the g-tensor for both the neutral Mn0 and the ionized Mn– states are calculated by the Gauge-Independent Atomic Orbital (GIAO) method with the hybrid density-functional mPW1PW91. The resulting values of the g-factor are in good agreement with the experimental Electron Para-magnetic Resonance data. The results obtained confirm the applicability of the

AB - Abstract—Quantum chemical cluster modeling of the high-symmetry nanoclusters Ga15MnAs16H36 and Ga12MnAs16H36 simulating the bulk of a GaAs crystal with Mn paramagnetic impurity center is carried out within the Density Functional Theory. A Generalized Gradient Approximation method PBEPBE/LanL2DZ is used to study the neutral Mn0 and ionized Mn– states of a Mn atom in the nanoclusters under consideration. The change of the charge state of the impurity center from Mn0 to Mn– leads to a considerable relaxation of Mn–As bonds in the immediate surroundings of the Mn atom and to the “p-hole” recombination. It also affects the spin density localization. The components of the g-tensor for both the neutral Mn0 and the ionized Mn– states are calculated by the Gauge-Independent Atomic Orbital (GIAO) method with the hybrid density-functional mPW1PW91. The resulting values of the g-factor are in good agreement with the experimental Electron Para-magnetic Resonance data. The results obtained confirm the applicability of the

U2 - 10.1134/S1063782614080168

DO - 10.1134/S1063782614080168

M3 - Article

VL - 48

SP - 1010

EP - 1016

JO - Semiconductors

JF - Semiconductors

SN - 1063-7826

IS - 8

ER -

ID: 7010240