Related papers: Strongly coupled charge, orbital and spin order in…

We study the charge and spin density distributions of excitonic insulator (EI) states in the tight-binding approximation. We first discuss the charge and spin densities of the EI states when the valence and conduction bands are composed of…

We report the magnetic properties of $A$-site spinel compound MnSc$_2$Se$_4$. The macroscopic magnetic measurements uncovers successive magnetic transitions at $T_{\rm{N1}}$= 2.04 K, followed by two further transitions at $T_{\rm{N2}}$=1.8…

An explanation is given for the charge order, orbital order and insulating state observed in half-doped manganese oxides, such as Nd$_{1/2}$Sr$_{1/2}$MnO$_{3}$. The competition between the kinetic energy of the electrons and the magnetic…

Strongly correlated materials are characterized by the presence of electron-electron interactions in their electronic structure. They often have remarkable properties and transitions between competing phases of very different electronic and…

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…

Motivated by the recent activities on the Ni-based diamond lattice antiferromagnet NiRh$_2$O$_4$, we theoretically explore on a general ground the unique spin and orbital physics for the Ni$^{2+}$ ions with a $3d^8$ electron configuration…

Starting from the structure of the (TTM-TTP)I_3 molecular-based material, we examine the characteristics of frontier molecular orbitals using ab initio (CASSCF/CASPT2) configurations interaction calculations. It is shown that the…

The spin, charge, and lattice degrees of freedom and their interplay in high entropy oxides were intensively investigated in recent years. However, how the orbital degree of freedom is affected by the extreme disorder in high entropy oxides…

We analyze electronic, magnetic, and structural properties of the spinel compound MgTi$_2$O$_4$ using the local density approximation+U method. We show how MgTi$_2$O$_4$ undergoes to a canted orbital-spin ordered state, where charge, spin…

X-ray diffraction measurements show that the high-temperature superconductor YBa$_2$Cu$_3$O$_{6.54}$, with ortho-II oxygen order, has charge density wave order (CDW) in the absence of an applied magnetic field. The dominant wavevector of…

The magnetism of Kitaev materials has been widely studied, but their charge properties and the coupling to other degrees of freedom are less known. Here we investigate the charge states of $\alpha$-RuCl$_3$, a promising Kitaev quantum spin…

We consider the possible charge and orbital ordering in a Hollandite compound Bi_xV_8O_{16}, which is a new one-dimensional triangular-lattice t_{2g}-orbital system. Using the strong-coupling perturbation theory, we derive the effective…

The processes of Coulomb gas ordering in 3D layered system are studied by means of Brownian dynamics approach. It is found that at different densities of the carriers the 3D lattice of charges as well as new specific structures are possible…

Determining the ground state properties of the two-dimensional Hubbard model has remained an outstanding problem. Applying recent advances in constrained path auxiliary-field quantum Monte Carlo techniques and simulating large rectangular…

We used single-crystal x-ray and neutron diffraction to investigate the crystal and magnetic structures of trigonal lattice iridate Ca2Sr2IrO6. The crystal structure is determined to be $R\bar3$ with two distinct Ir sites. The system…

Charge density wave (CDW) order has been shown to compete and coexist with superconductivity in underdoped cuprates. Theoretical proposals for the CDW order include an unconventional $d$-symmetry form factor CDW, evidence for which has…

We consider the electronic properties of layered molecular crystals of the type theta-D$_2$A, where A is an anion and D is a donor molecule such as BEDT-TTF [where BEDT-TTF is bis-(ethylenedithia-tetrathiafulvalene)] which is arranged in…

Spin-state ordering - a periodic pattern of ions with different spin-state configurations along a crystal lattice - is a rare phenomenon, and its possible interrelation with other electronic degrees of freedom remains little explored. Here…

We present a high energy-resolution inelastic x-ray scattering investigation of the soft phonon mode in the charge-density-wave system TbTe$_3$. We analyze our data based on lattice dynamical calculations using…

Intertwined charge and spin correlations are ubiquitous in a wide range of transition metal oxides and are often perceived as intimately related to unconventional superconductivity. Theoretically envisioned as driven by strong electronic…