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L. M. Volkova

Publications and source records attributed to L. M. Volkova.

At least 19 recordsLinked to original sources
arXiv2025

Structurally induced magnetic transitions in layered dichalcogenides MoQ2 (Q = S, Se, Te) and double hydroxides (M2+)6Al3(OH)18[Na(H2O)6](SO4)2 6H2O (M2+ = Mn2+, Fe2+) under mechanical deformation

Exploring how mechanical strain can modify the magnetic properties of low-dimensional structures is one of the priorities of straintronics, an area in condensed matter physics. It has been proven by calculating the parameters of magnetic interactions Jij and developing structural/magnetic models of the layered dichalcogenides MoS2, MoSe2, MoTe2 and layered double hydroxides (M2+)6Al3(OH)18[Na(H2O)6](SO4)2 6H2O (M2+ = Mn2+, Fe2+) with a grapheme type structure that magnetic interactions are responsive to the mechanical deformation of their crystal structure. As turned out, the ions in these antiferromagnetic materials are situated in the hexagonal planes close to critical positions. We have thus demonstrated that the fluctuations of the intermediate ions near critical positions due to mechanical strain cause dramatic changes to the magnetic parameters and allow the magnetic properties to be modified by mechanical strain. To be sure, an abundant class of new 2D materials transition-metal-based double hydroxides, whose properties are similar to those of molybdenum-based chalcogenides have promise as materials to be used in straintronics.

cond-mat.mtrl-sci↗
arXiv2023

Orthorhombic and triclinic modifications of the arsenate Cu4O(AsO4)2 and isotypic phosphates Cu4O(PO4)2: strongly frustrated antiferromagnetics

A structural-magnetic models of the orthorhombic and triclinic modifications of the arsenates Cu4O(AsO4)2 and isotypic phosphates Cu4O(PO4)2 has been built and analyzed. Their base elements are the complicated ribbons composed of antiferromagnetic Cu4 tetrahedra. Structurally, these tetrahedra have no shared copper atoms; however, there are strong antiferromagnetic (AFM) and ferromagnetic (FM) couplings between them, both within the complicated ribbons and between them. It has been established that both modifications are strongly frustrated 3-D antiferromagnetics due to competition between the nearest AFM interactions along the edges of the Cu4 tetrahedra and competition between interactions and a multiplicity of long-range secondary AFM and FM interactions. Additionally, a large number of weaker long-range interactions are competing among each other. However, there is a possibility of the ordering Dzyaloshinskii-Moriya (DM) interaction in the centrosymmetric orthorhombic modification (Pnma), because two of the three types of magnetic ions, Cu1 and Cu3, are in the partial position 4c, where the ions are not related by the inversion center. In the triclinic modification (P -1) of Cu4O(As(P)O4)2, all four copper ions are in the centrosymmetric equivalent position 2i, which prevents DM interactions. This centrosymmetry will allow magnetic interactions in the triclinic modification of Cu4O(As(P)O4)2 to be still frustrated at lower temperature. It is possible that the triclinic modification of these compounds is a quantum spin liquid.

cond-mat.mtrl-sci↗
arXiv2021

Crystal chemistry criteria of the existence of spin liquids on the kagome lattice

The structural-magnetic models of 25 AFM kagome cuprates similar to herbertsmithite (ZnCu3(OH)6Cl2) - a perspective spin liquid - have been calculated and analyzed. Main correlations between the structure and magnetic properties of these compounds were revealed. It has been demonstrated that, in all AFM kagome cuprates, including herbertsmithite, there exists the competition between the exchange interaction and the antisymmetric anisotropic exchange one (the Dzyaloshinskii-Moriya interaction), as magnetic ions are not linked to the center of inversion in the kagome lattice. This competition is strengthened in all the kagome AFM, except herbertsmithite, by one more type of the anisotropy (duality) of the third in length J3 magnetic couplings (strong J3(J12) next-to-nearest-neighbor couplings in linear chains along the triangle edges and very weak FM or AFM J3(Jd) couplings along the hexagon diagonals). The above couplings are crystallographically identical, but are divided to two types of different in strength magnetic interactions. The existence of duality of J3 couplings originated from the structure of the kagome lattice itself. Only combined contributions of dual J3 couplings with anisotropic DM interactions are capable to suppress frustration of kagome AFM. It has been demonstrated that the possibility of elimination of such a duality in herbertsmithite, which made it a spin liquid, constitutes a rare lucky event in the kagome system. Three crystal chemistry criteria of the existence of spin liquids on the kagome lattice have been identified: first, the presence of frustrated kagome lattices with strong dominant antiferromagnetic nearest-neighbor J1 couplings competing only with each other in small triangles; second, magnetic isolation of these frustrated kagome lattices; and third, the absence of duality of the third in length J3 magnetic couplings.

cond-mat.mtrl-sci↗
arXiv2018

Antiferromagnetic spin-frustrated layers of corner-sharing Cu4 tetrahedra on the kagome lattice in volcanic minerals Cu5O2(VO4)2(CuCl), NaCu5O2(SeO3)2Cl3, and K2Cu5Cl8(OH)4 2H2O

The objective of the present work was to analyze the possibility of realization of quantum spin liquid in three volcanic minerals - averievite (Cu5O2(VO4)2(CuCl)), ilinskite (NaCu5O2(SeO3)2Cl3), and avdononite (K2Cu5Cl8(OH)4 2H2O - from the crystal chemistry point of view. Based on the structural data, the sign and strength of magnetic interactions have been calculated and the geometric frustrations serving as the main reason of the existence of spin liquids have been investigated. According to our calculations, the magnetic structures of averievite and ilinskite are composed of antiferromagnetic (AFM) spin-frustrated layers of corner-sharing Cu4 tetrahedra on the kagome lattice. However, the direction of nonshared corners of tetrahedra is different in them. The oxygen ions centering the OCu4 tetrahedra in averievite and ilinskite provide the main contribution to the formation of AFM interactions along the tetrahedra edges. The local electric polarization in averievite and the possibility of spin configuration fluctuations due to vibrations of tetrahedra-centering oxygen ions have been discussed. The existence of structural phase transitions accompanied with magnetic transitions was assumed in ilinskite because of the effect of a lone electron pair by Se4+ ions. As was demonstrated through comparison of averievite and avdoninite, at the removal of centering oxygen ions from tetrahedra, the magnetic structure of the pyrochlore layer present in averievite transformed into an openwork curled net with large cells woven from corner-sharing open AFM spin-frustrated tetrahedra ('butterflies'} in avdoninite.

cond-mat.mtrl-sci↗
arXiv2018

Spin-Frustrated Pyrochlore Chains in the Volcanic Mineral Kamchatkite (KCu3OCl(SO4)2)

Search of new frustrated magnetic systems is of a significant importance for physics studying the condensed matter. The platform for geometric frustration of magnetic systems can be provided by copper oxocentric tetrahedra (OCu4) forming the base of crystalline structures of copper minerals from Tolbachik volcanos in Kamchatka. The present work was devoted to a new frustrated antiferromagnetic - kamchatkite (KCu3OCl(SO4)2). The calculation of the sign and strength of magnetic couplings in KCu3OCl(SO4)2 has been performed on the basis of structural data by the phenomenological crystal chemistry method with taking into account corrections on the Jahn-Teller orbital degeneracy of Cu2. It has been established that kamchatkite (KCu3OCl(SO4)2) contains AFM spin-frustrated chains of the pyrochlore type composed of cone-sharing Cu4 tetrahedra. Strong AFM intrachain and interchain couplings compete with each other. Frustration of magnetic couplings in tetrahedral chains is combined with the presence of electric polarization.

cond-mat.mtrl-sci↗
arXiv2016

Frustrated antiferromagnetic spin chains of edge-sharing tetrahedra in volcanic minerals K3Cu3(Fe0.82Al0.18)O2(SO4)4 and K4Cu4O2(SO4)4MeCl

The calculation of the sign and strength of magnetic interactions in two noncentrosymmetric minerals (klyuchevskite, K3Cu3(Fe0.82Al0.18)O2(SO4)4 and piipite, K4Cu4O2(SO4)4Cu0.5Cl) has been performed based on the structural data. As seen from the calculation results, both minerals comprise quasi-one-dimensional frustrated antiferromagnets. They contain frustrated spin chains from edge-sharing Cu4 tetrahedra with strong antiferromagnetic couplings within chains and very weak ones between chains. Strong frustration of magnetic interactions is combined with the presence of the electric polarization in tetrahedra chains in piipite. The uniqueness of magnetic structures of these minerals caused by peculiarities of their crystal structures has been discussed. Keywords: Frustrated quasi-one-dimensional antiferromagnets, tetrahedral spin chains, klyuchevskite K3Cu3(Fe0.82Al0.18)O2(SO4)4, piypite K4Cu4O2(SO4)4MeCl

cond-mat.mtrl-sci↗
arXiv2016

Possibility of Emergence of Chiral Magnetic Soliton in Hexagonal Metal Formate [NH4][M(HCOO)3] with M2+ = Mn, Fe, Co, and Ni and KCo(HCOO)3

Search of chiral magnetic solitons on the basis of the data on the crystal structure is important from both fundamental and technological points of view. Potential chiral magnetic solitons - hexagonal metal formates [NH4][M(HCOO)3] with M2+ = Mn, Fe, Co, and Ni and KCo(HCOO)3 containing dominating left-handed chiral antiferromagnetic helices that compete with interhelix interactions have been identified. The sign and strength of magnetic interactions not only between nearest neighbors, but also for longer-range neighbors in the metal formates have been calculated on the basis of structural data. Magnetic structures of these compounds are similar to that of the chiral magnetic soliton Cr1/3NbS2. The interrelation between chiral polarization of crystalline and magnetic structures in the metastable polymorph KCo(HCOO)3 has been demonstrated.

cond-mat.mtrl-sci↗
arXiv2014

Role of structural factors in formation of chiral magnetic soliton lattice in Cr1/3NbS2

The sign and strength of magnetic interactions not only between nearest neighbors, but also for longer-range neighbors in the Cr1/3NbS2 intercalation compound have been calculated on the basis of structural data. It has been found that left-handed spin helices in Cr1/3NbS2 are formed from strength-dominant at low temperatures AFM interactions between triangular planes of Cr3+ ions through the plane of just one of two crystallographically equivalent diagonals of side faces of embedded into each other trigonal prisms building up the crystal lattice of magnetic Cr3+ ions. These helices are oriented along the c axis and packed into two-dimensional triangular lattices in planes perpendicular to these helices directions and lay one upon each other with a displacement. The competition of the above AFM helices with weaker inter-helix AFM interactions could promote the emergence of a long-period helical spin structure. One can assume that in this case the role of Dzyaloshinskii-Moriya interaction cosists in final ordering and stabilization of chiral spin helices into a chiral magnetic soliton lattice. The possibility of emergence of solitons in M1/3NbX2 and M1/3TaX2 (M = d-elements; X = S and Se) intercalate compounds has been examined. Two important factors caused by the crystal structure (predominantnchiral magnetic helices and their competition with weaker inter-helix interactions not destructing the system quasi-one-dimensional character) can be used for the crystal chemistry search of solitons.

cond-mat.mtrl-sci↗
arXiv2013

Prediction of inorganic superconductors with quasi-one-dimensional crystal structure

Models of superconductors having a quasi-one-dimensional crystal structure based on the convoluted into a tube Ginzburg sandwich, which comprises a layered dielectric-metal-dielectric structure, have been suggested. The critical crystal chemistry parameters of the Ginzburg sandwich determining the possibility of the emergence of superconductivity and the Tc value in layered high-Tc cuprates, which could have the same functions in quasi-one-dimensional fragments (sandwich-type tubes), have been examined. The crystal structures of known low-temperature superconductors, in which one can mark out similar quasi-one- dimensional fragments, have been analyzed. Five compounds with quasi-one-dimensional structures, which can be considered as potential parents of new superconductor families, possibly with high transition temperatures, have been suggested. The methods of doping and modification of these compounds are provided.

cond-mat.supr-con↗
arXiv2011

Magnetoelectric ordering of BiFeO3 from the perspective of crystal chemistry

In this paper we examine the role of crystal chemistry factors in creating conditions for formation of magnetoelectric ordering in BiFeO3. It is generally accepted that the main reason of the ferroelectric distortion in BiFeO3 is concerned with a stereochemical activity of the Bi lone pair. However, the lone pair is stereochemically active in the paraelectric orthorhombic beta-phase as well. We demonstrate that a crucial role in emerging of phase transitions of the metal-insulator, paraelectric-ferroelectric and magnetic disorder-order types belongs to the change of the degree of the lone pair stereochemical activity - its consecutive increase with the temperature decrease. Using the structural data, we calculated the sign and strength of magnetic couplings in BiFeO3 in the range from 945 C down to 25 C and found the couplings, which undergo the antiferromagnetic-ferromagnetic transition with the temperature decrease and give rise to the antiferromagnetic ordering and its delay in regard to temperature, as compared to the ferroelectric ordering. We discuss the reasons of emerging of the spatially modulated spin structure and its suppression by doping with La3+.

cond-mat.mtrl-sci↗
arXiv2008

Crystal chemistry aspects of the magnetically induced ferroelectricity in TbMn2O5 and BiMn2O5

The origin of magnetic frustration was stated and the ions whose shift is accompanied by emerging magnetic ordering and ferroelectricity in TbMn2O5 and BiMn2O5 were determined on the basis of calculation of magnetic coupling parameters by using the structural data. The displacements accompanying the magnetic ordering are not polar, they just induce changes of bond valence (charge disordering) of Mn1 and Mn2, thus creating instability of the crystal structure. To approximate again the bond valence to the initial value (charge ordering) under magnetic ordering conditions is possible only due to polar displacement of Mn2 (or O1) and O4 ions along the b axis that is the cause of ferroelectric transition.

cond-mat.mtrl-sci↗
arXiv2008

Crystal chemical simulation of superconductors on the basis of oxide and intermetallic layers

Simulation of 'hybrid' superconductors of 3d-, 4d- and 5d-transition elements consisting of two different superconducting fragments located between positively charged ions planes - B'O2 oxide planes and B2C2 intermetallic layers - has been performed on the basis of the structure of Sr2Mn3As2O2 (A2(B2C2)(B'O2)). The oxide planes are similar to those of CuO2 in high-temperature superconducting cuprates while the intermetallic layers - to those of Ni2B2 in low-temperature superconducting borocarbides RNi2B2C and Fe2As2 layers in high-temperature superconducting oxypnictides RFeAsO1-xFx.

cond-mat.supr-con↗
arXiv2007

Search of low-dimensional magnetics on the basis of structural data: spin-1/2 antiferromagnetic zigzag chain compounds In2VO5, beta-Sr(VOAsO4)2,(NH4,K)2VOF4 and alpha-ZnV3O8

A new technique for searching low-dimensional compounds on the basis of structural data is presented. The sign and strength of all magnetic couplings at distances up to 12 A in five predicted new antiferromagnetic zigzag spin-1/2 chain compounds In2VO5, beta-Sr(VOAsO4)2, (NH4)2VOF4, K2VOF4 and alpha-ZnV3O8 were calculated. It was stated that in the compound In2VO5 zigzag spin chains are frustrated, since the ratio (J2/J1) of competing antiferromagnetic (AF) nearest- (J1) and AF next-to-nearest-neighbour (J2) couplings is equal to 1.68 that exceeds the Majumdar-Ghosh point by 1/2. In other compounds the zigzag spin chains are AF magnetically ordered single chains as value of ratios J2/J1 is close to zero. The interchain couplings were analyzed in detail.

cond-mat.mtrl-sci↗
arXiv2006

The study of nearest- and next-nearest-neighbour magnetic interactions in seven tetragonal compounds V(IV) containing linear chains and square lattices

A new crystal chemical method was used to calculate the sign and strength not only of the nearest-neighbor (NN)interactions, but also of the next-nearest-neighbor (NNN) ones in tetragonal compounds Zn2(VO)(PO4)2 (I),(VO)(H2PO4)2 (II), (VO)SiP2O8 (III), (VO)SO4 (IV), (VO)MoO4 (V), Li2(VO)SiO4 (VI) and Li2(VO)GeO4 (VII) with similar sublattices of V4+ ions on the basis of the room-temperature structural data. The reason for difference between respective magnetic interactions characteristics of these compounds was established. It is shown that the characteristic feature of these compounds is a strong dependence of the strength of magnetic interactions and the magnetic moments ordering type on slight displacements of XO4 (X = P, Mo, Si or Ge) groups even without change of the crystal symmetry. In addition to extensively studied square lattice, other specific geometrical configurations of V4+ were discovered. These configurations can result in frustration of magnetic interactions, namely linear chains along the c-axis with competing nearest- and next-to-nearest-neighbor interactions; rectangular (in I) and triangular (in II-VII) lattices with non-equivalent nearest-to-neighbor interactions, which can be also considered as n-leg ladders; one extra square lattice in the ab-plane with longer range interactions. It was concluded that virtually all magnetic interactions in these compounds were frustrated.

cond-mat.mtrl-sci↗
arXiv2005

New Method to Calculate the Sign and Relative Strength of Magnetic Interactions in Low-Dimensional Systems on the Basis of Structural Data

The connection of strength of magnetic interactions and type ordering the magnetic moments with crystal chemical characteristics in low-dimensional magnets is investigated. The new method to calculate the sign and relative strength of magnetic interactions in low-dimensional systems on the basis of the structural data is proposed. This method allows to estimate magnetic interactions not only inside low-dimensional fragments but also between them, and also to predict the possibility of the occurrence of magnetic phase transitions and anomalies of the magnetic interactions. Moreover, it can be used for search of low-dimensional magnets among the compounds whose crystal structures are known. The possibilities of the method are illustrated in an example of research of magnetic interactions in familiar low-dimensional magnets SrCu2(BO3)2, CaCuGe2O6, CaV4O9, Cu2Te2O5Cl2, Cu2Te2O5Br2, BaCu2Si2O7, BaCu2Ge2O7, BaCuSi2O6, LiCu2O2, and NaCu2O2.

cond-mat.mtrl-sci↗
arXiv2004

Crystal Chemical Concept of Arrangement and Function of Layered Superconducting Materials

The crystal chemical concept of arrangement and function of layered superconducting materials is supposed. The concept is based on results of our investigation of crystal chemistry of high-temperature superconductors (HTSC) cuprates, diborides AB2 and borocarbides of nickel RNi2B2C. According to these results: (1) the main role in appearance of superconductivity played by the structural fragments - sandwiches A2(CuO2) in HTSC cuprates, A2(B2) in diborides and RB(Ni) in nickel borocarbides but not the separate planes of CuO2, B2 or Ni; (2) correlations between Tc and crystal chemical parameters of these sandwiches have similar character in all three classes of compounds, despite of distinction of a nature of their superconductivity. The central idea of the concept consists in following: in contrast to metallic conduction, for which it is enough to provide only concentration and mobility of charge carriers, for occurrence of a superconductivity it is necessary to create in addition a space (channels) for stream of charge carriers, compression of stream of carriers and focusing to direction on path of motion

cond-mat.supr-con↗
arXiv2004

Correlation of Tc with Crystal Chemical Parameters in High-Tc Cuprates, Diborides and Borocarbides: Concept of Arrangement and Function of Layered Superconductors

The problems of participation of crystal chemical factors in creating of conditions to occurrence of a superconducting state in layered superconductors are considered. On the basis of the experimental data, given in the literature, new correlations of Tc with relation of crystal chemical parameters in high-Tc cuprates, diborides and borocarbides are established, the critical crystal chemical parameters controlling Tc are selected, and their functions increating of prerequisites to the occurrence of superconductivity are determined. The similar character of the correlations allows to make conclusion about the common arrangement and function of layered superconductors irrespective of a nature of their superconductivity. The distinctions of crystal chemical characteristic of low-temperature superconductors from high-temperature ones are considered as the factors, which suppress superconductivity. It was shown, that the superconducting process is concentrated in an anisotropic three-dimensional fragment - sandwich, which arrangement and function allows to have stream of charge carriers and besides the space for its carry and resource of effect on this stream. If in a superconductor there are several such fragments, the Tc value of compound is defined by intrinsic Tc of that fragment, whose parameters are closer to optimal. The crystal chemical concept of arrangement and function of layered superconducting materials is advanced. It shows what conditions are necessary in addition to ones defining metal-insulator transition for appearance of superconductivity.

cond-mat.supr-con↗