Related papers: Orbital ordering in LaMnO$_3$: Electron-electron v…
We report a ground state with strongly coupled magnetic and charge density wave orders mediated via orbital ordering in the layered compound \tbt. In addition to the commensurate antiferromagnetic (AFM) and charge density wave (CDW) orders,…
We investigate different ground-state phases of attractive spin-imbalanced populations of fermions in 3-dimensional optical lattices. Detailed numerical calculations are performed using Hartree-Fock-Bogoliubov theory to determine the…
The (SrTiO$_3$)$_m$/(SrVO$_3$)$_n$ $d^0-d^1$ multilayer system is studied with first principles methods through the observed insulator-to-metal transition with increasing thickness of the SrVO$_3$ layer. When correlation effects with…
The properties of transition metal compounds are largely determined by nontrivial interplay of different degrees of freedom: charge, spin, lattice, but also orbital ones. Especially rich and interesting effects occur in systems with orbital…
We develop a procedure to determine the portion of exact Hartree-Fock exchange interaction contained in a hybrid density functional to treat the range of electronic correlation governing the physics of a system as a function of a…
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…
Magnetic and electronic structures in LaFeAsO in the single-stripe-type antiferromagnetic (AFM) phase are studied using first-principles density-functional calculations including the spin-orbit interaction. We show that the longitudinal…
The Electron Localization Function (ELF) -- as proposed originally by Becke and Edgecombe -- has been widely adopted as a descriptor of atomic shells and covalent bonds. The ELF takes into account the antisymmetry of Fermions but it…
At 750K, LaMnO_3 has a cooperative Jahn-Teller (JT) distortion, with Mn atoms in distorted oxygen octahedra. This lifts the degeneracy of the singly-occupied $e_g$ orbitals of the Mn$^{3+}$ ions, which then become orbitally ordered. We use…
We study the interplay of spin, orbital and lattice degrees of freedom in a one-dimensional Kugel-Khomskii model coupled to phonons. In the vicinity of the dimer point we analyze the excitation spectrum, mapping the spin and orbital degrees…
Using first-principles techniques, we study the structural, magnetic and electronic properties of (111)-oriented (LaMnO$_3$)$_{2n}$$\vert$(SrMnO$_3$)$_{n}$ superlattices of varying thickness ($n=2,4,6$). We find that the properties of the…
We present our theoretical results on the ground states in layered triangular-lattice compounds ANiO2 (A=Na, Li, Ag). To describe the interplay between charge, spin, orbital, and lattice degrees of freedom in these materials, we study a…
The Hamiltonian conservative system of two interacting particles has been considered both in classical and quantum description. The quantum model has been realized using a symmetrized two-particle basis reordered in the unperturbed energy.…
The role of elastic interactions between Jahn-Teller ions in formation of various orbital- and charge-ordered structures in manganites and related compounds is analyzed. It is shown that such interactions alone are often sufficient to…
The self-organization of strongly interacting electrons into superlattice structures underlies the properties of many quantum materials. How these electrons arrange within the superlattice dictates what symmetries are broken and what ground…
The roles of crystal-field splitting and Jahn-Teller distortions on the orbital ordering transition are investigated in the single-layer manganites near half doping. Crystal-field splitting of energy levels favoring the $d_{3z^2-r^2}$…
The magnetic properties of a system of coexisting localized spins and conduction electrons are investigated within an extended version of the one dimensional Kondo lattice model in which effects stemming from the electron-lattice and…
The ab initio computational method known as Hubbard-corrected density functional theory (DFT+$U$) captures well ground electronic structures of a set of solids that are poorly described by standard DFT alone. Since lattice dynamical…
The quest to understand, design, and synthesize new forms of quantum matter guides much of contemporary research in condensed matter physics. One-dimensional (1D) electronic systems form the basis for some of the most interesting and exotic…
The magnetic and electronic modifications induced at the interfaces in (SrMnO$_{3}$)$_{n}$/(LaMnO$_{3}$)$_{2n}$ superlattices have been investigated by linear and circular magnetic dichroism in the Mn L$_{2,3}$ x-ray absorption spectra.…