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Spin-orbit coupling from a two-component self-consistent approach. II. Non-collinear density functional theories

Desmarais J.K., Erba A., Flament J.P.

Spin-orbit coupling from a two-component self-consistent approach. II. Non-collinear density

Non-flipping 13C spins near an NV center in diamond: hyperfine and spatial characteristics by density functional theory simulation of the C510[NV]H252 cluster

Nizovtsev, A. P., Kilin, S. Ya., Pushkarchuk, A. L., Pushkarchuk, V. A., Kuten, S. A., Zhikol, O. A., Schmitt, S., Unden, T., Jelezko, F., Пушкарчук, В. А.

NV − 13C systems using density functional theory to simulate the hfi and spatial characteristics

The Structure and EPR Behavior of Nitroxide Biradical Containing Phosphorus Atom in the Bridge

Kokorin A.I., Khrustalev V.N., Gromov O.I.

calculated. Geometry optimization and spin density distribution calculations of biradical BP were carried out

Magnetic properties and electronic structure of Bi0.75Sm0.25FeO3 multiferroic

Ravinski, A. F., Makoed, I. I., Triguk, V. V., Lazenka, V. V., Galyas, A. I., Demidenko, О. F., Yanushkevich, K. I., Moshchalkov, V. V.

approximation plus Hubbard U (LSDA+U) method in the framework of density functional theory. The calculations

Magnetic properties of AII BIV CV2 chalcopyrite semiconductors doped with 3d-elements

Borisenko, V. E., Krivosheeva, A. V., Shaposhnikov, V. L., Lazzari, J. L., Борисенко, В. Е., Кривошеева, А. В., Шапошников, В. Л.

stable configuration with a ferromagnetic state. High spin polarization is obtained for Zn–IV–P2 and Zn

Study of Magnetic Anisotropy of Cobalt Films Separated by a Copper Layer Depending on the Thickness of the Layers

Sukhachev, Ruslan A., Mamonova, Marina V., Prudnikov, Pavel V., Сухачев, Руслан А., Мамонова, Марина В., Прудников, Павел В.

, spin-orbit interaction, and dipole-dipole interaction energies on the thickness of the magnetic layer

XPS study of the electronic structure of heterometallic complexes Fe 2MO(Piv)6(HPiv)3 (M = Ni, Co)

Ivanova T.M., Shcherbakov I.N., Linko R.V., Kiskin M.A., Evstifeev I.S., Sidorov A.A., Novotortsev V.M., Eremenko I.L.

-chemical calculations have been performed at the density functional theory (DFT) level. In combination with XPS

Neutral silicon-vacancy color center in diamond: cluster simulation of spatial and hyperfine characteristics

Pushkarchuk, A. L., Kuten, S. A., Pushkarchuk, V. A., Nizovtsev, A. P., Kilin, S. Ya.

-nuclear spins in solids in which electrons can play a role of “fast” qubits, while nuclear spins can store

The Structure and Internal Dynamics of R6-p-C6H4-R6 Biradical: EPR, X-ray Crystallography and DFT Calculations

Kokorin A.I., Gromov O.I., Dorovatovskii P.V., Lazarenko V.A., Khrustalev V.N., Hideg K., Kálai T.

N–O fragments rNO–NO were experimentally measured. Density functional theory, DFT, calculations were

Dependence of Properties and Exchange Coupling Constants on the Charge in the Mn2On and Fe2On Series

Gutsev G.L., Bozhenko K.V., Gutsev L.G., Utenyshev A.N., Aldoshin S.M.

clusters (q = 0, ±1) are computed using density functional theory with the generalized gradient

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