arXiv subjects

Alexander A. Tsirlin

Publications and source records attributed to Alexander A. Tsirlin.

117 records · Page 7Linked to original sources

arXiv2009

Uniform spin chain physics arising from NCN bridges in CuNCN: surprises on the way from copper oxides to their nitride analogs

We report on the unexpected uniform spin chain physics in CuNCN, the insulating nitride analog of copper oxides. Based on full-potential band structure calculations, we derive the relevant microscopic parameters, estimate individual exchange couplings, and establish a realistic spin model of this compound. The structure of CuNCN contains chains of edge-sharing CuN(4) squares. As a surprise, in contrast to analogous [CuO(2)] chains in "edge-sharing" cuprates, the leading magnetic interactions J ~ 2500 K run perpendicular to the structural [CuN(2)] chains via bridging NCN groups. The resulting spin model of a uniform chain is in agreement with the experimentally observed temperature-independent magnetic susceptibility below 300 K. The nearest-neighbor and next-nearest-neighbor interactions along the structural [CuN(2)] chains are J(1) ~ -500 K and J(2) ~ 100 K, respectively. Despite the frustrating nature of J(1) and J(2), we assign the anomaly at 70 K to long-range magnetic ordering, which is likely collinear with antiparallel and parallel arrangement of spins along the 'c' and 'a' directions, respectively. The pronounced one-dimensionality of the spin system should lead to a reduction in the ordered moment and to a suppression of the transition anomaly in the specific heat, thus impeding the experimental observation of the long-range ordering. Our results suggest CuNCN as a promising material for ballistic heat transport within spin chains, while the sizable bandwidth W ~ 3 eV may lead to a metal-insulator transition and other exotic properties under high pressure.

cond-mat.str-el↗

arXiv2009

The two-dimensional frustrated Heisenberg model on the orthorhombic lattice

We discuss new high-field magnetization data recently obtained by Tsirlin et al. for layered vanadium phosphates in the framework of the square-lattice model. Our predictions for the saturation fields compare exceptionally well to the experimental findings, and the strong bending of the curves below saturation agrees very well with the experimental field dependence. Furthermore we discuss the remarkably good agreement of the frustrated Heisenberg model on the square lattice in spite of the fact that the compounds described with this model actually have a lower crystallographic symmetry. We present results from our calculations on the thermodynamics of the model on the orthorhombic (i.e., rectangular) lattice, in particular the temperature dependence of the magnetic susceptibility. This analysis also sheds light on the discussion of magnetic frustration and anisotropy of a class of iron pnictide parent compounds, where several alternative suggestions for the magnetic exchange models were proposed.

cond-mat.str-el↗

arXiv2009

Exploring the spin-1/2 frustrated square lattice model with high-field magnetization measurements

We report on high-field magnetization measurements for a number of layered vanadium phosphates that were recently recognized as spin-1/2 frustrated square lattice compounds with ferromagnetic nearest-neighbor couplings (J_1) and antiferromagnetic next-nearest-neighbor couplings (J_2). The saturation fields of the materials lie in the range from 4 to 24 T and show excellent agreement with the previous estimates of the exchange couplings deduced from low-field thermodynamic measurements. The consistency of the high-field data with the regular frustrated square lattice model provides experimental evidence for a weak impact of spatial anisotropy on the nearest-neighbor couplings in layered vanadium phosphates. The variation of the J_2/J_1 ratio within the compound family facilitates the experimental access to the evolution of the magnetization curve upon the change of the frustration magnitude. Our results support the recent theoretical prediction by Thalmeier et al. [Phys. Rev. B, 77, 104441 (2008)] and give evidence for the enhanced bending of the magnetization curves due to the increasing frustration of the underlying spin system.

cond-mat.str-el↗

arXiv2009

Structural distortion and frustrated magnetic interactions in the layered copper oxychloride [CuCl]LaNb(2)O(7)

We present a computational study of the layered copper oxychloride [CuCl]LaNb(2)O(7) that has been recently proposed as a spin-1/2 frustrated square lattice compound. Our results evidence an orbitally degenerate ground state for the reported tetragonal crystal structure and reveal a Jahn-Teller-type structural distortion. This distortion heavily changes the local environment of copper -- CuO(2)Cl(2) plaquettes are formed instead of CuO(2)Cl(4) octahedra -- and restores the single-orbital scenario typical for copper oxides and oxyhalides. The calculated distortion is consistent with the available diffraction data and the experimental results on the electric field gradients for the Cu and Cl sites. The band structure suggests a complex three-dimensional spin model with the interactions up to the fourth neighbors. Despite the layered structure of (CuCl)LaNb(2)O(7), the spin system has pronounced one-dimensional features. Yet, sizable interchain interactions lead to the strong frustration and likely cause the spin-gap behavior. Computational estimates of individual exchange couplings are in qualitative agreement with the experimental data.

cond-mat.str-el↗

arXiv2009

Extension of the spin-1/2 frustrated square lattice model: the case of layered vanadium phosphates

We study the influence of the spin lattice distortion on the properties of frustrated magnetic systems and consider the applicability of the spin-1/2 frustrated square lattice model to materials lacking tetragonal symmetry. We focus on the case of layered vanadium phosphates AA'VO(PO4)2 (AA' = Pb2, SrZn, BaZn, and BaCd). To provide a proper microscopic description of these compounds, we use extensive band structure calculations for real materials and model structures and supplement this analysis with simulations of thermodynamic properties, thus facilitating a direct comparison with the experimental data. Due to the reduced symmetry, the realistic spin model of layered vanadium phosphates AA'VO(PO4)2 includes four inequivalent exchange couplings: J1 and J1' between nearest-neighbors and J2 and J2' between next-nearest-neighbors. The estimates of individual exchange couplings suggest different regimes, from J1'/J1 and J2'/J2 close to 1 in BaCdVO(PO4)2, a nearly regular frustrated square lattice, to J1'/J1 ~ 0.7 and J2'/J2 ~ 0.4 in SrZnVO(PO4)2, a frustrated square lattice with sizable distortion. The underlying structural differences are analyzed, and the key factors causing the distortion of the spin lattice in layered vanadium compounds are discussed. We propose possible routes for finding new frustrated square lattice materials among complex vanadium oxides. Full diagonalization simulations of thermodynamic properties indicate the similarity of the extended model to the regular one with averaged couplings. In case of moderate frustration and moderate distortion, valid for all the AA'VO(PO4)2 compounds reported so far, the distorted spin lattice can be considered as a regular square lattice with the couplings (J1+J1')/2 between nearest-neighbors and (J2+J2')/2 between next-nearest-neighbors.

cond-mat.str-el↗

arXiv2008

Magnetic interactions and high-field properties of Ag(2)VOP(2)O(7): frustrated alternating chain close to the dimer limit

We report on high-field magnetic properties of the silver vanadium phosphate Ag(2)VOP(2)O(7). This compound has a layered crystal structure, but the specific topology of the V-P-O framework gives rise to a one-dimensional spin system, a frustrated alternating chain. Low-field magnetization measurements and band structure calculations show that Ag(2)VOP(2)O(7) is close to the dimer limit with the largest nearest-neighbor interaction of about 30 K. High-field magnetization data reveal the critical fields μ_0H_{c1} of about 23 T (closing of the spin gap) and μ_0H_{c2} of about 30 T (saturation by full alignment of the magnetic moments). From H_{c1} to H_{c2} the magnetization increases sharply similar to the system of isolated dimers. Thus, the magnetic frustration in Ag(2)VOP(2)O(7) bears little influence on the high-field properties of this compound.

cond-mat.str-el↗

arXiv2008

Magnetic properties of Ag(2)VOP(2)O(7): an unexpected spin dimer system

Magnetic properties of the silver vanadium phosphate Ag(2)VOP(2)O(7) are studied by means of magnetic susceptibility measurements and electronic structure calculations. In spite of the layered crystal structure suggesting 1D or 2D magnetic behavior, this compound can be understood as a spin dimer system. The fit of the magnetic susceptibility indicates an intradimer interaction of about 30 K in perfect agreement with the computational results. Our study emphasizes the possible pitfalls in interpreting experimental data on structural basis only and points out the importance of microscopic models for the understanding of the magnetic properties of vanadium phosphates.

cond-mat.str-el↗

arXiv2008

Frustrated spin-1/2 square lattice in the layered perovskite PbVO(3)

We report on the magnetic properties of the layered perovskite PbVO(3). The results of magnetic susceptibility and specific heat measurements as well as band structure calculations consistently suggest that the S=1/2 square lattice of vanadium atoms in PbVO(3) is strongly frustrated due to next-nearest-neighbor antiferromagnetic interactions. The ratio of next-nearest-neighbor (J(2)) to nearest-neighbor (J(1)) exchange integrals is estimated to be J(2)/J(1)\approx 0.2-0.4. Thus, PbVO(3) is within or close to the critical region of the J(1)-J(2) frustrated square lattice. Supporting this, no sign of long-range magnetic ordering was found down to 1.8 K.

cond-mat.str-el↗

arXiv2007

Spin ladder compound Pb(0.55)Cd(0.45)V(2)O(5): synthesis and investigation

The complex oxide Pb(0.55)Cd(0.45)V(2)O(5) was synthesized and investigated by means of X-ray powder diffraction, electron diffraction, magnetic susceptibility measurements and band structure calculations. Its structure is similar to that of MV(2)O(5) compounds (M = Na, Ca) giving rise to a spin system of coupled S=1/2 two-leg ladders. Magnetic susceptibility measurements reveal a spin gap-like behavior with Δ~ 270 K and a spin singlet ground state. Band structure calculations suggest Pb(0.55)Cd(0.45)V(2)O(5) to be a system of weakly coupled dimers in perfect agreement with the experimental data. Pb(0.55)Cd(0.45)V(2)O(5) provides an example of the modification of the spin system in layered vanadium oxides by cation substitution. Simple correlations between the cation size, geometrical parameters and exchange integrals for the MV(2)O(5)-type oxides are established and discussed.

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