Related papers: Peierls-like distortion drives anion ordering in r…
We show that in transition metal compounds containing structural metal dimers there may exist in the presence of different orbitals a special state with partial formation of singlets by electrons on one orbital, while others are effectively…
It has been suggested that the metal-insulator transitions in a number of spinel materials with partially-filled t_2g d-orbitals can be explained as orbitally-driven Peierls instabilities. Motivated by these suggestions, we examine…
Microscopic structural instabilities of EuTiO3 single crystal were investigated by synchrotron x-ray diffraction. Antiferrodistortive (AFD) oxygen octahedral rotational order was observed alongside Ti derived antiferroelectric (AFE)…
Anionic ordering is a promising route to engineer physical properties in functional heteroanionic materials. A central challenge in the study of anion-ordered compounds lies in developing robust synthetic strategies to control anion…
We present electronic structure calculations on layered nickelate oxyfluorides derived from the Ruddlesden-Popper arisotype structure in search of unidentified materials that may host nickelate superconductivity. By performing anion…
We examine the various instabilities of quarter-filled strongly correlated electronic chains in the presence of a coupling to the underlying lattice. To mimic the physics of the (TMTTF)$_2$X Bechgaard-Fabre salts we also include…
The application of pressure can induce transitions between unconventional quantum phases in correlated materials. The inorganic compound TiOCl, composed of chains of S=1/2 Ti ions, is an ideal realization of a spin-Peierls system with a…
The orbital, which represents the shape of the electron cloud, very often strongly influences the manifestation of various exotic phenomena, e.g., magnetism, metal-insulator transition, colossal magnetoresistance, unconventional…
Layered van der Waals materials have risen as powerful platforms to artificially engineer correlated states of matter. Here we show the emergence of a multiferroic order in a twisted dichalcogenide bilayer superlattice at quarter-filling.…
Perovskite oxynitrides have recently attracted attention for their ability to photocatalytically split water. Compared to oxides the arrangement of anions in the material represents a further structural degree of freedom. The bulk…
We attribute the structural phase transition (SPT) in the parent compounds of the iron pnictides to orbital ordering. Due to the anisotropy of the $d_{xz}$ and $d_{yz}$ orbitals in the $xy$ plane, a ferro-orbital ordering makes the…
A combination of Scanning Tunneling Microscopy/Spectroscopy and Density Functional Theory (DFT+U) is used to characterize excess electrons in TiO$_2$ rutile and anatase, two prototypical materials with identical chemical composition but…
The quasi-one-dimensional organic conductors (TMTTF)$_2X$ with non-centrosymmetric anions commonly undergo charge- and anion-order transitions upon cooling. While for compounds with tetrahedral anions ($X$ = BF$_4^-$, ReO$_4^-$, and…
We present the relation between the atomic and spin-electronic structures of infinite single-row atomic wires made of Al atoms during their elongation using first-principles molecular-dynamics simulations. Our study reveals that the Peierls…
(TMTSF)2ReO4 presents a phase coexistence between two anion orderings defined by their wave vectors q_2=(1/2,1/2,1/2) and q_3=(0,1/2,1/2) in a wide range of pressure (8-11kbar) and temperature. From the determination of the anisotropy of…
Using {\it ab initio} density functional theory and single-orbital Hubbard model calculations via the density matrix renormalization group method, we systematically studied the monolayer VOI$_2$ with a $3d^1$ electronic configuration. Our…
The electronic structure and magnetism in the sodium nickelate NaNiO_2 in the low-temperature phase is studied from density-functional calculations using the linear muffin-tin orbitals method. An antiferromagnetic solution with a magnetic…
We examine a Peierls ground state and its competing metastable state in the one-dimensional quarter-filled Peierls-Hubbard model with the nearest-neighbor repulsive interaction V and the electron-phonon interaction (\propto 1/K with K being…
Although multiferroics have undergone extensive examination for several decades, the occurrence of ferroelectricity induced by orbital order is only scarcely documented. In this study, we propose the existence of spontaneous ferroelectric…
The spinel-structure CuIr$_{2}$S$_{4}$ compound displays a rather unusual orbitally-driven three-dimensional Peierls-like insulator-metal transition. The low-T symmetry-broken insulating state is especially interesting due to the existence…