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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Bhagat, Babli, Semisalova, Anna, Meckenstock, Ralf, Farle M.
Заглавие : Reversal of uniaxial magnetic anisotropy in Fe/GaAs (110) films driven by surface relaxation: An in situ ferromagnetic resonance study
Коллективы : Deutsche Forschungsgemeinschaft (DFG, German Research Foundation)German Research Foundation (DFG) [RO 5030/2-1, 405553726-TRR 270]; Government of the Russian Federation [075-15-2019-1886]
Место публикации : AIP Adv. - 2020. - Vol. 10, Is. 7. - Ст.075219. - ISSN 2158-3226(eISSN), DOI 10.1063/5.0004261
Примечания : Cited References: 32. - This work was supported by Deutsche Forschungsgemeinschaft (DFG, German Research Foundation): Project Nos. RO 5030/2-1 and 405553726-TRR 270, and by the Government of the Russian Federation (Research Grant No. 075-15-2019-1886). The authors acknowledge Florian Romer for initial funding and training and are thankful to Benjamin Zingsem for helping in data fitting and to Ulf Wiedwald for AFM measurements.
Предметные рубрики: EPITAXIAL FE FILMS
GAAS(001)
GAAS
RECONSTRUCTION
LAYERS
Аннотация: We report an in situ study of the time evolution of magnetic anisotropy constants of an uncapped 4 nm [~ 27 monolayers (ML)] Fe film epitaxially grown on a GaAs (110) substrate at room temperature under ultra-high vacuum (UHV) conditions. The structural and chemical properties are monitored by low energy electron diffraction and Auger spectroscopy with a sensitivity of 0.01 ML. The in situ UHV ferromagnetic resonance (FMR) study over a period of 6 days in 10-9 Pa reveals that there is a slow magneto-morphological transition of the Fe film surface at room temperature. The resonance field measured in situ in the [110] direction initially changes at a rate of 0.3 mT/h within 30 h after deposition and later at 0.1 mT/h over 80 h. We determine the time-dependent changes in the in-plane and out-of-plane anisotropy constants and find a sign change in the uniaxial in-plane anisotropy in the first 24 h due to morphological changes at the surface. The in situ FMR measurements and the Auger analysis allow us to exclude changes in the magnetization and anisotropy due to the contamination and oxidation of the Fe film.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov D.G., Kitaura K., Avramov P. V., Jensen J.H.
Заглавие : Analytic gradient for the adaptive frozen orbital bond detachment in the fragment molecular orbital method
Место публикации : Chem. Phys. Lett. - 2009. - Vol. 477, Is. 1-3. - P.169-175. - JUL 28. - ISSN 0009-2614, DOI 10.1016/j.cplett.2009.06.072
Примечания : Cited Reference Count: 49. - Гранты: We thank Professor M. Suenaga of Kyushu University for continuing his development of the modeling software FACIO and its FMO interface. D. G. F. and K. K. were supported by the a Grant-in- Aid for Scientific Research (JSPS, Japan) and the Next Generation SuperComputing Project, Nanoscience Program (MEXT, Japan). J.H.J. was supported by a Skou Fellowship from the Danish Research Agency (Forskningsradet for Natur og Univers).Финансирующая организация: JSPS, Japan; Next Generation SuperComputing Project; MEXT, Japan; Danish Research Agency
Предметные рубрики: DENSITY-FUNCTIONAL THEORY
GEOMETRY OPTIMIZATIONS
SEMICONDUCTOR NANOWIRES
SILICON NANOWIRES
METHOD FMO
ENERGY
SURFACES
RECONSTRUCTION
CHEMISTRY
PROTEINS
Ключевые слова (''Своб.индексиров.''): energy gradients--fragment molecular orbital methods--future applications--geometry optimization--numerical criteria--silicon nanowires--molecular modeling--molecular orbitals
Аннотация: We have developed and implemented the analytic energy gradient for the bond detachment scheme in the fragment molecular orbital method (FMO) suitable to describe solids, and applied it to the geometry optimization of a silicon nanowire at several levels of theory. In addition, we have examined in detail the effects of the particular choice of the fragmentation upon the accuracy and introduced a number of numerical criteria to characterize the errors. The established route is expected to provide guidance for future applications of FMO to surfaces, solids and nanosystems. (C) 2009 Elsevier B. V. All rights reserved.
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