Related papers: Magnetic structure and orbital ordering in BaCoO3 …
Bilayer two-dimensional electron systems formed by a thin barrier in the GaAs buffer of a standard heterostructure were investigated by magnetotransport measurements. In magnetic fields oriented parallel to the electron layers, the…
We present powder and single crystal X-ray diffraction data as evidence for a monoclinic distortion in the low spin (S=0) and intermediate spin state (S=1) of LaCoO3. The alternation of short and long bonds in the ab plane indicates the…
The orthoperovskites TbCoO$_3$ and DyCoO$_3$ with Co$^{3+}$ in a non-magnetic low-spin state have been investigated by neutron diffraction down to 0.25 K. Magnetic ordering is evidenced below $T_N=3.3$ K and 3.6 K, respectively, and the…
Experimental evidence both for and against a half-metallic ground-state of the Heusler compound Co2FeSi has been published. Density functional theory based calculations suggest a non half-metallic ground state. It has been argued, that…
The electronic bandstructure and the Fermi surfaces of ferromagnetic CeRh3B2 are calculated by using FLAPW and LSDA+U method. As assuming several kinds of the ground state to describe the 4f electronic state, we propose a fully orbital- and…
The molybdate oxides SrMoO$_3$, PbMoO$_3$, and LaMoO$_3$ are a class of metallic perovskites that exhibit interesting properties including high mobility, and unusual resistivity behavior. We use first-principles methods based on density…
The magnetic structure of honeycomb iridate Na$_2$IrO$_3$ is of paramount importance to its exotic properties. The magnetic order is established experimentally to be zigzag antiferromagnetic. However, the previous assignment of ordered…
The electronic structure and magnetic properties of CaCr$\mathrm{O}_3$ have been calculated by two methods, including hybrid-exchange density-function theory and density-functional theory + $U$. The computed densities of states from both of…
BaCo2V2O8 is a nice example of a quasi-one-dimensional quantum spin system that can be described in terms of Tomonaga-Luttinger liquid physics. This is explored in the present study where the magnetic field-temperature phase diagram is…
We have developed a multi-orbital approach to compute the electronic structure of a quantum impurity using the non-crossing approximation. The calculation starts with a mean-field evaluation of the system's electronic structure using a…
We present a new method to study the ground state of quantum spin systems using the Monte Carlo techniques together with restructured intermediate states which we proposed previously. Our basic idea is to obtain coefficients in the…
We uncover four new spin-charge ordered ground states in the strong coupling limit of the Kondo lattice model on triangular geometry. Two of the states at one-third electronic filling ($n=1/3$) consist of decorated ferromagnetic chains…
We present a method for calculating the electronic structure of correlated materials based on a truly first-principles LDA+U scheme. Recently we suggested how to calculate U from first-principles, using a method which we named constrained…
We investigate the electronic structure of SrRuO3 and CaRuO3 using full potential linearized augmented plane wave method within the local spin density approximations. The ferromagnetic ground state in SrRuO3 could exactly be described in…
The electronic structure and magnetic ordering in La$_{1-x}$Pr$_x$Co$_2$P$_2$ ($x=$0, 0.25, and 1) phosphides have been studied theoretically using the fully relativistic spin-polarized Dirac linear muffin-tin orbital (LMTO) band-structure…
We investigate the frustrated magnetic interactions in cubic transition metal oxides with orbital degeneracy. The $e_g$ orbitals order easier and their ordering explains the $A$-type antiferromagnetic phase in KCuF$_3$ and LaMnO$_3$. In…
A continuum approach to study magnetoelectric multiferroic $\mathrm{BiFeO}_3$ (BFO) is proposed. Our modeling effort marries the ferroelectric (FE) phase field method and micromagnetic simulations in order to describe the entire…
The authors investigated the structure and properties of GdBaCo$_{2}$O$_{5.5+\delta}$ thin films epitaxially grown on SrTiO$_{3}$ (001) single crystal substrates. The thin films were found to have a notable remnant magnetization above room…
Key role of orbital degree of freedom to understand the magnetic structure of uranium compounds is discussed from a microscopic viewpoint by focusing on typical examples such as UMGa$_5$ (M=Ni and Pt) and the mother compound UGa$_3$. By…
A comprehensive investigation of the electronic and magnetic properties of NaOsO3 has been made using the first principle calculations, in order to understand the importance of Coulomb interaction, spin-orbit coupling and magnetic order in…