Related papers: Orbital order in NaTiO$_2$ : A first principles st…

We investigate the interplay of the electronic and structural transition in La$_{0.2}$Sr$_{0.8}$MnO$_{3}$. The transport and specific heat measurements exhibit unusual evolutions and signature of a first order phase transition around 265 K.…

The determination by powder neutron diffraction of the ambient temperature crystal structures of compounds in the NaxCoO2 family, for 0.3 < x <= 1.0, is reported. The structures consist of triangular CoO2 layers with Na ions distributed in…

An orbital ordering occurs in many transition metal compounds with Jahn-Teller ions and plays an important role in these materials. At the same time, exchange interactions in orbitally degenerate systems are inherently frustrated, even in…

Electronic structure of NdNiO3 and YNiO3 are calculated by using LSDA+U method with rotational invariance. No orbital order on Ni sites is observed in both systems but different charge orderings. In a small distorting system NdNiO3, all Ni…

We report a high-resolution neutron diffraction study on the orbitally-degenerate spin-1/2 hexagonal antiferromagnet AgNiO2. A structural transition to a tripled unit cell with expanded and contracted NiO6 octahedra indicates root(3) x…

We investigate theoretically charge ordered states on the anisotropic triangular lattice characteristic of the theta-(BEDT-TTF)_2 X materials. Using exact diagonalization studies, we establish that the charge order (CO) pattern corresponds…

A first-principles atomic orbital-based electronic structure method is used to investigate the low index surfaces of rutile Titanium Dioxide. The method is relatively cheap in computational terms, making it attractive for the study of oxide…

By combining DFT-based computational analysis and symmetry constraints in terms of group-subgroup relations, we analysed the formation of the native crystalline structure of loellingite FeAs$_2$. We showed that the ground state of the…

We present the theory of orbital ordering in orbital-degenerate itinerant electron systems. After proposing the criterion of instability for orbital ordering or orbital density wave ordering, we find that the orbital and the spin-orbital…

We study FeO, a Mott insulator in GGA and GGA+U approximations. In the GGA we find a multi-band metallic state with remarkable inter-band nesting between two $t_{2g}$ bands of Fermi surface, which signals possible instability towards an…

We present a first-principles many-body analysis of multi-orbital lattice susceptibilities in the metallic phase of the quasi-twodimensional compound LiVS$_2$. We base this on advanced correlated electronic structure methods for the…

Orbital order describes a quantum state where occupied orbitals line up in a periodic pattern. While orbital physics plays a fundamental and universal role in strongly correlated electron systems, the existence and particularly the band…

The possibility of charge order is theoretically examined for the Kondo lattice model in two dimensions, which does not include bare repulsive interactions. Using two complementary numerical methods, we find that charge order appears at…

We present a comprehensive study of single crystals of Na2Co2TeO6, a putative Kitaev honeycomb magnet, focusing on its low-temperature phase behaviors. A new thermal phase transition is identified at 31.0 K, below which the system develops…

The phase diagram of $Pr_{1-x}Ca_xMnO_3$ is modified x $\le$ 0.3, which suggests a reevaluation of the phase diagram of other manganites in that doping region. Rather than an orbital ordered phase reaching up to high temperatures of…

Orbital ordering has recently emerged as another important state in iron based superconductors, and its role for superconductivity as well as its connection to magnetic order and orthorhombic lattice distortion are heavily debated. In order…

Density functional theory and molecular dynamics simulations have been used to optimize the structure of nanowires of SiO2. The starting structures were based on b-cristobalite, orthotridymite, b-tridymite, and rutile crystals. The analysis…

While CaFeO$_3$ exhibits upon cooling a metal-insulator transition linked to charge ordering, SrFeO$_3$ and BaFeO$_3$ keep metallic behaviors down to very low temperatures. Moreover, alkaline-earth ferrites do not seem prone to orbital…

The impact of oxygen deficiency on physical properties of Na2/3CoO2-x has been investigated. From the combined thermogravimetric, magnetic susceptibility and synchrotron X-ray Laue diffraction studies, it is demonstrated that Na2/3CoO2…

In many materials, ordered phases and their order parameters are easily characterized by standard experimental methods. "Hidden order" refers to a phase transition in which an ordered state emerges without such an easily detectable order…