Zobrazeno 1 - 10
of 97
pro vyhledávání: '"Skorodumova, N. V."'
Publikováno v:
Phys.Rev. B 107 (2023) 035407-1-8
High temperature properties of ceria surfaces are important for many applications. Here we report the temperature dependences of surface energy for the (111) and (110) CeO2 obtained in the framework of the extended two-stage upsampled thermodynamic i
Externí odkaz:
http://arxiv.org/abs/2301.05827
Catalysis has entered everyday life through a number of technological processes relying on different catalytic systems. The increasing demand for such systems requires rationalization of the use of their expensive components, like noble metal catalys
Externí odkaz:
http://arxiv.org/abs/1910.12145
The static and dynamic properties of spin-polarons in La-doped $CaMnO_3$ are explored theoretically, by means of an effective low energy Hamiltonian. All parameters from the Hamiltoniain are evaluated from first principles theory, without adjustable
Externí odkaz:
http://arxiv.org/abs/1805.02284
Autor:
Jovanović, A., Dobrota, A. S., Rafailović, L. D., Mentus, S. V., Pašti, I. A., Johansson, B., Skorodumova, N. V.
New electrode materials for alkaline-ion batteries are a timely topic. Among many promising candidates, V2O5 is one of the most interesting cathode materials. While having very high theoretical capacity, in practice, its performance is hindered by lo
Externí odkaz:
http://arxiv.org/abs/1802.03247
Publikováno v:
J. Phys.: Condens. Matter 31, 415401 (2019)
Multipolaron solutions were studied in the framework of the Holstein one-dimensional molecular crystal model. The study was performed in the continuous limit where the crystal model maps into the nonlinear Schr\"odinger equation for which a new perio
Externí odkaz:
http://arxiv.org/abs/1706.09273
$La_xCa_{1-x}MnO_3$ (LCMO) has been studied in the framework of density functional theory (DFT) using Hubbard-U correction. We show that the formation of spin-polarons of different configurations is possible in the G-type antiferromagentic phase. We
Externí odkaz:
http://arxiv.org/abs/1705.06081
Electron localization and polaron mobility in oxygen deficient as well as Li doped monoclinic tungsten trioxide have been studied. We show that small polarons formed in the presence of oxygen vacancy prefer the bipolaronic $W^{5+}- W^{5+}$ configurat
Externí odkaz:
http://arxiv.org/abs/1509.05951
We show that the formation of the wetting layer and the experimentally observed continuous shift of the H2O-OH balance towards molecular water at increasing coverage on a TiO2(110) surface can be rationalized on a molecular level. The mechanism is ba
Externí odkaz:
http://arxiv.org/abs/1308.4070
Akademický článek
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Autor:
Skorodumova, N. V., Simak, S. I.
The unusual structural stability of gold nanowires at large separations of gold atoms is explained from first-principles quantum mechanical calculations. We show that undetected light atoms, in particular hydrogen, stabilize the experimentally observ
Externí odkaz:
http://arxiv.org/abs/cond-mat/0203162