相关论文: First principles investigation of exchange interac…
The exchange-driven contribution to the magnetoelectric susceptibility $\hat\alpha$ is formulated using a microscopic model Hamiltonian coupling the spin degrees of freedom to lattice displacements and electric field, which may be…
We present the results of first-principles cluster calculations of the electronic structure of La_2CuO_4. Several clusters containing up to nine copper atoms embedded in a background potential were investigated. Spin-polarized calculations…
The interactions between charge and orbitally ordered $d$-electrons are important in many transition metal oxides. We propose an effective energy model for such interactions, parameterized with DFT+U calculations, so that energy…
Motivated by recent interest in quasi-one-dimensional compound CaV2O4, we study the ground states of a spin-orbital chain characterized by an Ising-like orbital Hamiltonian and frustrated interactions between S=1 spins. The on-site…
Orbital degrees of freedom play an essential role in metals, semiconductors, and strongly confined electronic systems. Experiments with ultracold atoms have used highly anisotropic confinement to explore low-dimensional physics, but…
We have synthesized single-crystal samples of $\beta$-VOSO$_4$ and fully characterized their magnetic properties. Our magnetic susceptibility, high field magnetization and powder inelastic neutron scattering results are in excellent…
We study electronic and magnetic properties of the quasi-one-dimensional spin-1/2 magnet Ba3Cu3Sc4O12 with a distinct orthogonal connectivity of CuO4 plaquettes. An effective low-energy model taking into account spin-orbit coupling was…
To understand spin interactions in materials of the Cu$_2$Sb structure type, inelastic neutron scattering of Fe$_2$As single crystals was examined at different temperatures and incident neutron energies. The experimental phonon spectra…
The relevance of the quasi-two-dimensional spin-1/2 frustrated quantum antiferromagnet due to its possibility of modelling the high-temperature superconducting parent compounds has resulted in numerous theoretical and experimental studies.…
Heusler alloys have been intensively studied due to the wide variety of properties that they exhibit. One of these properties is of particular interest for technological applications, i.e. the fact that some Heusler alloys are…
On the basis of density functional theory electronic band structure calculations using the augmented spherical wave method, the electronic and magnetic properties of the orthorhombic and tetragonal phases of Ca3Mn2O7 were investigated and…
Based on density functional theory band structure calculations, quantum Monte-Carlo simulations, and high-field magnetization measurements, we address the microscopic magnetic model of BaAg2Cu[VO4]2 that was recently proposed as a spin-1/2…
We present a first principles supercell methodology for the calculation of exchange interactions of magnetic materials with arbitrary degrees of structural and chemical disorder in their high temperature paramagnetic state. It is based on a…
The dimensionality of the electronic and magnetic structure of a given material is generally predetermined by its crystal structure. Here, using elastic and inelastic neutron scattering combined with magnetization measurements, we find…
The large interest in chiral magnetic structures for realization of nanoscale magnetic storage or logic devices has necessitated methods which can quantify magnetic interactions at the atomic scale. To overcome the limitations of the…
The first study of two-dimensional electron gas in surface layers on HgMnTe with inverted bands is carried out experimentally and theoretically. It is shown that the structure of investigated capacitance magnetooscillations in HgMnTe MOS…
Spectroscopic measurements in model one-dimensional (1D) correlated systems offer insights for understanding their two-dimensional counterparts, which include the cuprate and iron pnictide/chalcogenide superconductors. A major challenge is…
We have investigated the quasi-one dimensional Ni-chain compound PbMn$_2$Ni$_6$Te$_2$O$_{18}$ using theoretical DFT calculations, inelastic neutron scattering and optical spectroscopy in order to understand the nature of magnetic exchange…
We have employed first-principles electronic structure calculations to examine the hypothetical (but plausible) oxide spinel, LiCr2O4 with the d^{2.5} electronic configuration. The cell (cubic) and internal (oxygen position) structural…
The collective properties of spin-crossover chains are studied. Spin-crossover compounds contain ions with a low-spin ground state and low lying high-spin excited states and are of interest for molecular memory applications. Some of them…