Zobrazeno 1 - 10
of 497
pro vyhledávání: '"Anisimov, P. I."'
The silver fluoride Ag$_3$F$_5$ consists structurally of square-planar units formed by four fluoride ions coordinated to a central silver ion, which possesses a partially filled $d$-subshell and the formal valence of +5/3. In this study, we demonstra
Externí odkaz:
http://arxiv.org/abs/2411.07905
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
Autor:
Belozerov, A. S., Anisimov, V. I.
We study the influence of Coulomb correlations on spectral and magnetic properties of fcc cobalt using a combination of density functional theory and dynamical mean-field theory. The computed uniform and local magnetic susceptibilities obey the Curie
Externí odkaz:
http://arxiv.org/abs/2304.08980
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 107, 035116, (2023)
We study electron correlations and their impact on magnetic properties of bcc vanadium by a combination of density functional and dynamical mean-field theory. The calculated uniform magnetic susceptibility {in bcc structure} is of Pauli type at low t
Externí odkaz:
http://arxiv.org/abs/2206.12383
Publikováno v:
Phys. Rev. Materials 6, 055004 (2022)
We consider electronic correlation effects and their impact on magnetic properties of tetragonally distorted chemically ordered FeCo alloys (L1$_0$ structure) being a promising candidate for rare-earth-free permanent magnets. We employ a state-of-the
Externí odkaz:
http://arxiv.org/abs/2202.03205
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
Publikováno v:
J. Phys.: Condens. Matter 33 385601 (2021)
We consider electronic and magnetic properties of chromium, a well-known itinerant antiferromagnet, by a combination of density functional theory (DFT) and dynamical mean-field theory (DMFT). We find that electronic correlation effects in chromium, i
Externí odkaz:
http://arxiv.org/abs/2103.17133
Publikováno v:
Phys. Rev. B 103, 155115 (2021)
We study the effects of electron-electron interactions and hole doping on the electronic structure of Cu-doped NaFeAs using the density functional theory plus dynamical mean-field theory (DFT+DMFT) method. In particular, we employ an effective multi-
Externí odkaz:
http://arxiv.org/abs/2101.03776
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