Zobrazeno 1 - 10
of 85
pro vyhledávání: '"Anisimov, Vladimir I."'
Autor:
Korotin, Dmitry M., Novoselov, Dmitry Y., Shorikov, Alexey O., Anisimov, Vladimir I., Oganov, Artem R.
We present results of the first investigations on the correlated nature of electronic states that cross the Fermi level in Pb$_9$Cu(PO$_4$)$_6$O aka LK-99 obtained within the DFT + DMFT approach. Coulomb correlations between Cu-$d$ electrons led to t
Externí odkaz:
http://arxiv.org/abs/2308.04301
The copper fluoride Cu$_2$F$_5$ is a compound with 2D-magnetic exchange interactions between the Cu ions in the $S=1$ and $S=\frac{1}{2}$ spin-states. Using ab-initio calculations, we predict that the existence of 5% vacancies in the fluoride sublatt
Externí odkaz:
http://arxiv.org/abs/2301.00396
Publikováno v:
Phys. Rev. B 104, 064410 (2021)
The electronic and magnetic structure, including the Heisenberg model exchange interaction parameters, was explored for the recently proposed novel cuprate Cu$_2$F$_5$. Using the DFT+U calculation, it is shown that the compound is formed by two types
Externí odkaz:
http://arxiv.org/abs/2107.08636
Autor:
Anisimov, Vladimir I., Oganov, Artem R., Korotin, Dmitry M., Novoselov, Dmitry Y., Shorikov, Alexey O., Belozerov, Alexander S.
Publikováno v:
Journal of Chemical Physics; 4/14/2024, Vol. 160 Issue 14, p1-8, 8p
Autor:
Rybin, Nikita, Novoselov, Dmitry. Y., Korotin, Dmitry M., Anisimov, Vladimir I., Oganov, Artem. R.
On the basis of the first-principles evolutionary crystal structure prediction of stable compounds in the Cu-F system, we predict two experimentally unknown stable phases -- Cu2F5 and CuF3. Cu2F5 comprises two interacting magnetic subsystems with the
Externí odkaz:
http://arxiv.org/abs/2008.12491
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Publikováno v:
Phys. Rev. B 98, 165145 (2018)
The electronic and magnetic properties of recently discovered new important constituent of the Earth's lower mantle FeO2H were investigated by means of the density functional theory combined with the dynamical mean field theory (DFT+DMFT). Addition o
Externí odkaz:
http://arxiv.org/abs/1803.04255
Publikováno v:
Phys. Rev. B 93, 205135 (2016)
We use a combination of the coherent potential approximation and dynamical mean field theory to study magnetic properties of the Fe$_{1-x}$Ni$_x$ alloy from a first principles. Calculated uniform magnetic susceptibilities have a Curie-Weiss-like beha
Externí odkaz:
http://arxiv.org/abs/1511.08625
Autor:
Poteryaev, Alexander I., Skornyakov, Sergey V., Belozerov, Alexander S., Anisimov, Vladimir I.
The thermodynamic properties of strongly correlated system with binary type of disorder are investigated using the combination of the coherent potential approximation and dynamical mean-field theory. The specific heat has a peak at small temperatures
Externí odkaz:
http://arxiv.org/abs/1411.4775