Электронная библиотека (репозиторий) Томского государственного университета
электронная структура | 2016

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Add   First fully ab initio potential energy surface of methane with a spectroscopic accuracy
Authors: Nikitin, Andrei V. | Rey, Michaël | Tyuterev, Vladimir G.
Source: Journal of Chemical Physics. 2016. Vol. 145, № 11. P. 114309-1-114309-16
Type: статьи в журналах
Date: 2016
Description: Full 9-dimensional ab initio potential energy surfaces for the methane molecule are constructed using extended electronic structure coupled-cluster calculations with various series of basis sets follo ... More
Add   Flux crystal growth and the electronic structure of BaFe12O19 hexaferrite
Authors: Atuchin, Victor V. | Gavrilova, Tatiana A. | Gudkova, S. A. | Isaenko, L. I. | Jiang, Xingxing | Pokrovsky, Lev D. | Prosvirin, Igor P. | Mashkovtseva, L. S. | Lin, Zheshuai | Vinnik, D. A.
Source: The Journal of Physical Chemistry C. 2016. Vol. 120, № 9. P. 5114-5123
Type: статьи в журналах
Date: 2016
Description: The barium hexaferrite, BaFe12O19, microcrystals were obtained by the flux crystal growth method and were characterized by XRD, SEM, and TEM methods. XPS measurements were carried out on a powder samp ... More
Add   Large electronic anisotropy and enhanced chemical activity of highly rippled phosphorene
Authors: Kistanov, A. A. | Cai, Yongqing | Zhou, Kun | Dmitriev, Sergey V. | Zhang, Yong-Wei
Source: Journal of physical chemistry C. 2016. Т. Vol. 120, № 12. С. P. 6876-6884
Type: статьи в журналах
Date: 2016
Description: We investigate the electronic structure and chemical activity of rippled phosphorene induced by large compressive strains via first-principles calculation. It is found that phosphorene is extraordinar ... More
Add   Large-scale sublattice asymmetry in pure and boron-doped graphene
Authors: Usachov, Dmitry Yu. | Vilkov, Oleg Yu. | Petukhov, Anatoly E. | Rybkin, Artem G. | Ernst, Arthur | Otrokov, Mikhail M. | Chulkov, Evgueni V. | Ogorodnikov, Ilya I. | Kuznetsov, Mikhail V. | Fedorov, Alexander V. | Yashina, Lada V. | Kataev, Elmar Yu. | Erofeevskaya, Anna V. | Voroshin, Vladimir Yu. | Adamchuk, Vera K. | Laubschat, Clemens | Vyalikh, Denis V.
Source: Nano letters. 2016. Vol. 16, № 7. P. 4535-4543
Type: статьи в журналах
Date: 2016
Description: The implementation of future graphene-based electronics is essentially restricted by the absence of a band gap in the electronic structure of graphene. Options of how to create a band gap in a reprodu ... More
Add   Mirror-symmetry protected non-TRIM surface state in the weak topological insulator Bi2TeI
Authors: Rusinov, I. P. | Eremeev, Sergey V. | Koroteev, Yury M. | Vergniory, M. G. | Echenique, Pedro Miguel | Menshchikova, Tatiana V. | Isaeva, A. A. | Chulkov, Evgueni V.
Source: Scientific Reports [Еlectronic resource]. 2016. Vol. 6. P. 20734 (1-7)
Type: статьи в журналах
Date: 2016
Description: Strong topological insulators (TIs) support topological surfaces states on any crystal surface. In contrast, a weak, time-reversal-symmetry-driven TI with at least one non-zero v1, v2, v3 ℤ2 index sho ... More
Add   Теоретическое исследование электронной структуры и влияния внешнего давления на электронные свойства соединения Bi2Mg2Ca
Authors: Петров, Евгений Константинович
Source: Физика твердого тела : сборник материалов XV Российской научной студенческой конференции, 18-20 мая 2016 г., г. Томск, Россия. Томск, 2016. С. 60-62
Type: статьи в сборниках
Date: 2016
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