arXiv subjects

Helge Rosner

Publications and source records attributed to Helge Rosner.

66 records · Page 4Linked to original sources

arXiv2009

Electron penetration in the nucleus and its effect on the quadrupole interaction

A series expansion of the interaction between a nucleus and its surrounding electron distribution provides terms that are well-known in the study of hyperfine interactions: the familiar quadrupole interaction and the less familiar hexadecapole interaction. If the penetration of electrons into the nucleus is taken into account, various corrections to these multipole interactions appear. The best known one is a scalar correction related to the isotope shift and the isomer shift. This paper discusses a related tensor correction, which modifies the quadrupole interaction if electrons penetrate the nucleus: the quadrupole shift. We describe the mathematical formalism and provide first-principles calculations of the quadrupole shift for a large set of solids. Fully relativistic calculations that explicitly take a finite nucleus into account turn out to be mandatory. Our analysis shows that the quadrupole shift becomes appreciably large for heavy elements. Implications for experimental high-precision studies of quadrupole interactions and quadrupole moment ratios are discussed. A literature review of other small quadrupole-like effects is presented as well.

physics.atm-clus↗

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↗

arXiv2009

AFe2As2 (A = Ca, Sr, Ba, Eu) and SrFe_(2-x)TM_(x)As2 (TM = Mn, Co, Ni): crystal structure, charge doping, magnetism and superconductivity

The electronic structure and physical properties of the pnictide compound families $RE$OFeAs ($RE$ = La, Ce, Pr, Nd, Sm), $A$Fe$_{2}$As$_{2}$ ($A$ = Ca, Sr, Ba, Eu), LiFeAs and FeSe are quite similar. Here, we focus on the members of the $A$Fe$_{2}$As$_{2}$ family whose sample composition, quality and single crystal growth are better controllable compared to the other systems. Using first principles band structure calculations we focus on understanding the relationship between the crystal structure, charge doping and magnetism in $A$Fe$_{2}$As$_{2}$ systems. We will elaborate on the tetragonal to orthorhombic structural distortion along with the associated magnetic order and anisotropy, influence of doping on the $A$ site as well as on the Fe site, and the changes in the electronic structure as a function of pressure. Experimentally, we investigate the substitution of Fe in SrFe$_{2-x}TM_{x}$As$_{2}$ by other 3$d$ transition metals, $TM$ = Mn, Co, Ni. In contrast to a partial substitution of Fe by Co or Ni (electron doping) a corresponding Mn partial substitution does not lead to the supression of the antiferromagnetic order or the appearance of superconductivity. Most calculated properties agree well with the measured properties, but several of them are sensitive to the As $z$ position. For a microscopic understanding of the electronic structure of this new family of superconductors this structural feature related to the Fe-As interplay is crucial, but its correct ab initio treatment still remains an open question.

cond-mat.supr-con↗

arXiv2008

High-Temperature Superconductivity in Eu0.5K0.5Fe2As2

Subsequent to our recent report of SDW type transition at 190 K and antiferromagnetic order below 20 K in EuFe2As2, we have studied the effect of K-doping on the SDW transition at high temperature and AF order at low temperature. 50% K doping suppresses the SDW transition and in turn gives rise to high-temperature superconductivity below T_c = 32 K, as observed in the electrical resistivity, AC susceptibility as well as magnetization. A well defined anomaly in the specific heat provides additional evidence for bulk superconductivity.

cond-mat.supr-con↗

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

Quasi one-dimensional magnetism driven by unusual orbital ordering in CuSb2O6

Essentially all undoped cuprates exhibit a quasi-planar, fourfold Cu-O coordination responsible for the magnetically active antibonding 3d-(x^2-y^2)-like state. Here, we present an electronic structure study for CuSb2O6 that reveals, in contrast, a half-filled 3d-(3z^2-r^2) orbital. This hitherto unobserved ground state originates from a competition of in- and out-of-plaquette orbitals where the strong Coulomb repulsion drives the surprising and unique orbital ordering. This, in turn, gives rise to an unexpected quasi one-dimensional magnetic behavior. Our results provide a consistent explanation of recent thermodynamical and neutron diffraction measurements.

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.

cond-mat.str-el↗

arXiv2001

Heat and Charge Transport Properties of MgB2

A polycrystalline sample of the MgB_2 superconductor was investigated by measurements of the electrical resistivity, the thermopower and the thermal conductivity in the temperature range between 1.8K and 300K in zero magnetic field. The electrical resistivity shows a superconducting transition at T_c=38.7K and, similarly to borocarbides, a T^2.4 behaviour up to 200K. The electron diffusion thermopower and its bandstructure-derived value indicate the dominant hole character of the charge carriers. The total thermopower can be explained by the diffusion term renormalized by a significant electron-phonon interaction and a phonon drag term. In the thermal conductivity, for decreasing temperature, a significant decrease below T_c is observed resulting in a T^3 behaviour below 7K. The reduced Lorenz number exhibits values smaller than 1 and a characteristic minimum which resembles the behaviour of non-magnetic borocarbides.

cond-mat.supr-con↗