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Article ; Online: Linear response theories for interatomic exchange interactions.

Solovyev, I V

Journal of physics. Condensed matter : an Institute of Physics journal

2024 Volume 36, Issue 22

Abstract: The linear response is a perturbation theory establishing the relationship between given physical variable and the external field inducing this variable. A well-known example of the linear response theory in magnetism is the susceptibility relating the ... ...

Abstract	The linear response is a perturbation theory establishing the relationship between given physical variable and the external field inducing this variable. A well-known example of the linear response theory in magnetism is the susceptibility relating the magnetization with the magnetic field. In 1987, Liechtenstein
Language	English
Publishing date	2024-03-07
Publishing country	England
Document type	Journal Article ; Review
ZDB-ID	1472968-4
ISSN	1361-648X ; 0953-8984
ISSN (online)	1361-648X
ISSN	0953-8984
DOI	10.1088/1361-648X/ad215a
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Book ; Online: Linear response theories for interatomic exchange interactions

Solovyev, I. V.

2023

Abstract: In 1987, Liechtenstein et al. came up with the idea to formulate the problem of interatomic exchange interactions, which would describe the energy change caused by the infinitesimal rotations of spins, in terms of the magnetic susceptibility. The ... ...

Abstract	In 1987, Liechtenstein et al. came up with the idea to formulate the problem of interatomic exchange interactions, which would describe the energy change caused by the infinitesimal rotations of spins, in terms of the magnetic susceptibility. The formulation appears to be very generic and, for isotropic systems, expresses the energy change in the form of the Heisenberg model, irrespectively on which microscopic mechanism stands behind the interaction parameters. Moreover, this approach establishes the relationship between the exchange interactions and the electronic structure obtained, for instance, in the first-principles calculations based on the density functional theory. The purpose of this review is to elaborate basic ideas of the linear response theories for the exchange interactions as well as more recent developments. The special attention is paid to the approximations underlying the original method of Liechtenstein et al. in comparison with its more recent and more rigorous extensions, the roles of the on-site Coulomb interactions and the ligand states, and calculations of antisymmetric Dzyaloshinskii-Moriya interactions, which can be performed alongside with the isotropic exchange, within one computational scheme. The abilities of the linear response theories as well as many theoretical nuances, which may arise in the analysis of interatomic exchange interactions, are illustrated on magnetic van der Walls materials Cr$X_3$ ($X$$=$ Cl, I), half-metallic ferromagnet CrO$_2$, ferromagnetic Weyl semimetal Co$_3$Sn$_2$S$_2$, and orthorhombic manganites $A$MnO$_3$ ($A$$=$ La, Ho), known for the peculiar interplay of the lattice distortion, spin, and orbital ordering. Comment: Topical Review, submitted to J. Phys.: Condens. Matter
Keywords	Condensed Matter - Materials Science ; Condensed Matter - Mesoscale and Nanoscale Physics ; Condensed Matter - Strongly Correlated Electrons
Subject code	530
Publishing date	2023-08-09
Publishing country	us
Document type	Book ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Book ; Online: Linear Response Based Theories for Dzyaloshinskii-Moriya Interactions

Solovyev, I. V.

2022

Abstract: We investigate abilities of various linear response based techniques for extracting parameters of antisymmetric Dzyaloshinskii-Moriya (DM) interactions from the first-principles electronic structure calculations. For these purposes, we further elaborate ... ...

Abstract	We investigate abilities of various linear response based techniques for extracting parameters of antisymmetric Dzyaloshinskii-Moriya (DM) interactions from the first-principles electronic structure calculations. For these purposes, we further elaborate the idea of Sandratskii [Phys. Rev. B 96, 024450 (2017)], which states that $z$ component of the DM vector can be computed by retaining only spin-diagonal part of the spin-orbit (SO) coupling. We start our analysis with the magnetic force theorem (MFT), which relies on additional approximations resulting in the linear dependence of the exchange interactions on the response tensor, and compare it with the exact approach formulated in terms of the inverse response. We propose the downfolding procedure transferring the effect of these ligand spins into parameters of effective interactions between the localized spins. These techniques are applied for the series of CrCl$_3$ and CrI$_3$ based materials, including bulk, monolayer, bilayer, and three-layer systems. Particularly, we discuss how the DM interactions are induced by the inversion symmetry breaking at the surface or by the electric field. As long as the SO interaction of the heavy ligand atoms is taken into account in the calculations of the response tensor between the Cr $3d$ states, the MFT appears to be a good approximation for the DM interactions, being in contrast with the isotropic exchange, for which MFT and the exact method provide quite a different description. Finally, we discuss the relevance of our approach to other techniques ever proposed for calculations of the DM interactions. Particularly, we argue that the spin-current model for the DM interactions can be derived from the MFT based expression and is the relativistic counterpart of the double exchange, occurring in metallic systems in the limit of infinite exchange splitting. Comment: 13 pages, 7 figures
Keywords	Condensed Matter - Materials Science ; Condensed Matter - Mesoscale and Nanoscale Physics ; Condensed Matter - Strongly Correlated Electrons
Subject code	530
Publishing date	2022-12-06
Publishing country	us
Document type	Book ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Book ; Online: Exchange interactions and magnetic force theorem

Solovyev, I. V.

2020

Abstract: We critically reexamine the problem of interatomic exchange interactions, which describe the total energy change caused by infinitesimal rotations of spins near some equilibrium state. For the small variations, such interactions can be always related to ... ...

Abstract	We critically reexamine the problem of interatomic exchange interactions, which describe the total energy change caused by infinitesimal rotations of spins near some equilibrium state. For the small variations, such interactions can be always related to the response function. However, the form of this relation can depend on additional approximations. Particularly, the commonly used magnetic force theorem (MFT) prescribes the linear relation between the exchange interactions and the response function, while the exact theory requires this dependence to be inverse. We explore the origin and consequences of these differences in the definition for the wide class of materials: ferromagnetic Ni, antiferromagnetic NiO, half-metallic CrO2, multiferroic HoMnO3, and layered magnets CrCl3 and CrI3. While in most of these cases, MFT produces quite reasonable results and can be rigorously justifies in the long wavelength and strong-coupling limits, the exact formulation appears to be more consistent, especially in dealing with two important issues, which typically arise in the theory of exchange interactions: (i) the treatment of the ligand states, and (ii) the choice of the suitable variable for the description of infinitesimal rotations of spins. Both issues can be efficiently resolved by employing the ideas of adiabatic spin dynamics supplemented with the exact expression for the exchange interactions. Particularly, we propose a simple "downfolding" procedure for the elimination of the ligand spins by transferring their effect to the interaction parameters between the localized spins. Furthermore, we argue that the rotations of spin moments are more suitable for the description of low-energy excitations, while the rotations of the whole magnetization matrix cause much stronger perturbation in the system of spins. Comment: 15 pages, 7 figures
Keywords	Condensed Matter - Materials Science ; Condensed Matter - Other Condensed Matter
Subject code	530
Publishing date	2020-11-19
Publishing country	us
Document type	Book ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: Magnetically Induced Polarization in Centrosymmetric Bonds.

Solovyev, Igor / Ono, Ryota / Nikolaev, Sergey

Physical review letters

2021 Volume 127, Issue 18, Page(s) 187601

Abstract: We reveal the microscopic origin of electric polarization P[over →] induced by noncollinear magnetic order. We show that in Mott insulators, such P[over →] is given by all possible combinations of position operators r[over →][over ^]_{ij}=(r[over →]_{ij}^ ...

Abstract	We reveal the microscopic origin of electric polarization P[over →] induced by noncollinear magnetic order. We show that in Mott insulators, such P[over →] is given by all possible combinations of position operators r[over →][over ^]_{ij}=(r[over →]_{ij}^{0},r[over →]_{ij}) and transfer integrals t[over ^]_{ij}=(t_{ij}^{0},t_{ij}) in the bonds, where r[over →]_{ij}^{0} and t_{ij}^{0} are spin-independent contributions in the basis of Kramers doublet states, while r[over →]_{ij} and t_{ij} stem solely from the spin-orbit interaction. Among them, the combination t_{ij}^{0}r[over →]_{ij}, which couples to the spin current, remains finite in the centrosymmetric bonds, thus yielding finite P[over →] in the case of noncollinear arrangement of spins. The form of the magnetoelectric coupling, which is controlled by r[over →]_{ij}, appears to be rich and is not limited to the phenomenological law P[over →]∼ε_{ij}×[e_{i}×e_{j}] with ε_{ij} being the bond vector connecting the spins e_{i} and e_{j}. Using density-functional theory, we illustrate how the proposed mechanism works in the spiral magnets CuCl_{2}, CuBr_{2}, CuO, and α-Li_{2}IrO_{3}, providing a consistent explanation for the available experimental data.
Language	English
Publishing date	2021-11-12
Publishing country	United States
Document type	Journal Article
ZDB-ID	208853-8
ISSN	1079-7114 ; 0031-9007
ISSN (online)	1079-7114
ISSN	0031-9007
DOI	10.1103/PhysRevLett.127.187601
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Book ; Online: Can the highly symmetric SU(4) spin-orbital model be realized in alpha-ZrCl3?

Ushakov, A. V. / Solovyev, I. / Streltsov, S. V.

2020

Abstract: We study physical properties of a potential candidate for the physical realization of the SU(4) spin-orbital model - layered alpha-ZrCl3. Both DFT and DFT+U+SOC calculations show that this material most probably dimerizes at normal conditions. Therefore ... ...

Abstract	We study physical properties of a potential candidate for the physical realization of the SU(4) spin-orbital model - layered alpha-ZrCl3. Both DFT and DFT+U+SOC calculations show that this material most probably dimerizes at normal conditions. Therefore it is unlikely that symmetric SU(4) model can be used for description of magnetic properties of alpha-ZrCl3 at low temperatures. In the dimerized structure electrons occupy molecular orbitals formed by the xy orbitals. One might expect a non-magnetic ground state in this case. Interestingly the energy difference between various dimers packings is rather small and thus dimers may start to flow over the lattice as they do in Li2RuO3.
Keywords	Condensed Matter - Materials Science ; Condensed Matter - Strongly Correlated Electrons
Publishing date	2020-11-07
Publishing country	us
Document type	Book ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article: Novel 3,4-dihydro-1,4-oxazine (dehydromorpholine) sulfonamides and sulfones conveniently accessed from suitable a-diazoketones via O[sbnd]H carbene insertion – Cyclization sequence

Solovyev, Igor / Dar'in, Dmitry / Krasavin, Mikhail

Tetrahedron letters. 2021 Aug. 17, v. 78

2021

Abstract: A short and practically convenient, modular approach to hitherto unknown dehydromorpholine sulfones and sulfonamides from α-acyl-α-diazomethyl sulfones and sulfonamides, respectively, has been developed. It involves Rh(II) carbene insertion into the OH ... ...

Abstract	A short and practically convenient, modular approach to hitherto unknown dehydromorpholine sulfones and sulfonamides from α-acyl-α-diazomethyl sulfones and sulfonamides, respectively, has been developed. It involves Rh(II) carbene insertion into the OH bond of 2-bromoethanol followed by thermally promoted tandem SN2 displacement of the bromine atom by a primary amine and cyclodehydration.
Keywords	bromine ; carbenes ; primary amines ; sulfonamides
Language	English
Dates of publication	2021-0817
Publishing place	Elsevier Ltd
Document type	Article
ZDB-ID	204287-3
ISSN	1873-3581 ; 0040-4039
ISSN (online)	1873-3581
ISSN	0040-4039
DOI	10.1016/j.tetlet.2021.153269
Database	NAL-Catalogue (AGRICOLA)

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Zs.A 2837: Show issues

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Book ; Online: The origin of ferromagnetic interactions in NaMnCl$_3$

Solovyev, I. V. / Ushakov, A. V. / Streltsov, S. V.

how the response theory reconciles with Goodenough-Kanamori-Anderson rules

2022

Abstract: The on-site Coulomb repulsion $U$ is the key ingredient for describing the magnetic properties of Mott insulators, leading to a popular believe that many limitations of the density-functional theory based methods can be cured by artificially ... ...

Abstract	The on-site Coulomb repulsion $U$ is the key ingredient for describing the magnetic properties of Mott insulators, leading to a popular believe that many limitations of the density-functional theory based methods can be cured by artificially incorporating such on-site interactions for localized electrons in the model form. The layered antiferromagnet NaMnCl$_3$ reveals quite a different story: while the Coulomb $U$ on the Mn sites controls the strength of antiferromagnetic superexchange interactions, an equally important parameter is the Stoner coupling ${\cal I}_{\rm Cl}$ on the ligand sites. The latter is responsible for large ferromagnetic contributions to the interatomic exchange interactions, which in NaMnCl$_3$ nearly cancel the effect of the superexchange interactions. Although such behavior is anticipated from the phenomenological Goodenough-Kamanori-Anderson rules, the quantitative description of the ligand-related contributions remains disputable. Considering NaMnCl$_3$ as an example, we discuss how they can be generally taken into account in the linear response theory to regain the dependence of the exchange interactions on ${\cal I}_{\rm Cl}$. The problem is complicated by the fact that, for the nearly filled Cl $3p$ shell, the parameters ${\cal I}_{\rm Cl}$ are sensitive to the model assumptions. Comment: 6 pages, 4 figures
Keywords	Condensed Matter - Strongly Correlated Electrons ; Condensed Matter - Materials Science
Publishing date	2022-05-17
Publishing country	us
Document type	Book ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: First biphotochromic fluorescent protein moxSAASoti stabilized for oxidizing environment.

Marynich, N K / Khrenova, M G / Gavshina, A V / Solovyev, I D / Savitsky, A P

Scientific reports

2022 Volume 12, Issue 1, Page(s) 7862

Abstract: Biphotochromic proteins simultaneously possess reversible photoswitching (on-to-off) and irreversible photoconversion (green-to-red). High photochemical reactivity of cysteine residues is one of the reasons for the development of "mox"-monomeric and ... ...

Abstract	Biphotochromic proteins simultaneously possess reversible photoswitching (on-to-off) and irreversible photoconversion (green-to-red). High photochemical reactivity of cysteine residues is one of the reasons for the development of "mox"-monomeric and oxidation resistant proteins. Based on site-saturated simultaneous two-point C105 and C117 mutagenesis, we chose C21N/C71G/C105G/C117T/C175A as the moxSAASoti variant. Since its on-to-off photoswitching rate is higher, off-to-on recovery is more complete and photoconversion rates are higher than those of mSAASoti. We analyzed the conformational behavior of the F177 side chain by classical MD simulations. The conformational flexibility of the F177 side chain is mainly responsible for the off-to-on conversion rate changes and can be further utilized as a measure of the conversion rate. Point mutations in mSAASoti mainly affect the pK
MeSH term(s)	Coloring Agents ; Cysteine/genetics ; Green Fluorescent Proteins/genetics ; Luminescent Proteins/chemistry ; Luminescent Proteins/genetics ; Mutagenesis ; Oxidation-Reduction ; Point Mutation
Chemical Substances	Coloring Agents ; Luminescent Proteins ; Green Fluorescent Proteins (147336-22-9) ; Cysteine (K848JZ4886)
Language	English
Publishing date	2022-05-12
Publishing country	England
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	2615211-3
ISSN	2045-2322 ; 2045-2322
ISSN (online)	2045-2322
ISSN	2045-2322
DOI	10.1038/s41598-022-11249-x
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Article ; Online: Fluorescence lifetime imaging microscopy as an instrument for human sperm assessment.

Vishnyakova, Polina / Nikonova, Elena / Jumaniyazova, Enar / Solovyev, Ilya / Kirillova, Anastasia / Farmakovskaya, Maria / Savitsky, Alexander / Shirshin, Evgeny / Sukhikh, Gennady / Fatkhudinov, Timur

Biochemical and biophysical research communications

2023 Volume 645, Page(s) 10–16

Abstract: Mammalian spermatozoa are highly energized cells in which most of the proteins and activated signaling cascades are involved in the metabolic pathways. Flavin adenine dinucleotide (FAD) has one of the most important roles in the correct functional ... ...

Abstract	Mammalian spermatozoa are highly energized cells in which most of the proteins and activated signaling cascades are involved in the metabolic pathways. Flavin adenine dinucleotide (FAD) has one of the most important roles in the correct functional activity of spermatozoa since it acts as a cofactor for flavoenzymes, critical for proper metabolism and predominantly located in mitochondria. Non-invasive, vital and non-traumatic examination of sperm FAD level and microenvironment could be performed by fluorescence lifetime imaging microscopy (FLIM). In this study, we assessed the metabolic status of spermatozoa from healthy donors and found that FLIM could be used to segregate and separate the male germ cells according to the type of metabolic activity which corresponds with spermatozoa motility measured in standard spermogram tests.
MeSH term(s)	Humans ; Male ; Flavin-Adenine Dinucleotide/metabolism ; Fluorescence ; Microscopy, Fluorescence/methods ; Mitochondria/metabolism ; Semen/metabolism ; Spermatozoa/metabolism
Chemical Substances	Flavin-Adenine Dinucleotide (146-14-5)
Language	English
Publishing date	2023-01-09
Publishing country	United States
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	205723-2
ISSN	1090-2104 ; 0006-291X ; 0006-291X
ISSN (online)	1090-2104 ; 0006-291X
ISSN	0006-291X
DOI	10.1016/j.bbrc.2023.01.016
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