Related papers: Orbital dimerization-induced first-order structura…
The recent discovery of high-temperature superconductivity in pressurized Ruddlesden-Popper nickelates stimulated intense research into their correlated electron physics. Establishing the diversity of ground states across different…
The recent discovery of high-temperature superconductivity in high-pressurized La$_3$Ni$_2$O$_{7-\delta}$ has garnered significant attention. Using density functional theory, we investigate the magnetic properties of…
Deterministic control over the periodic geometrical arrangement of the constituent atoms is the backbone of the material properties, that along with the interactions define the electronic and magnetic ground state. Following this notion, a…
The discovery of pressurized superconductivity at 80 K in La3Ni2O7 officially brings nickelates into the family of high-temperature superconductors, which gives rise to not only new insights but also mysteries in the strongly correlated…
Low-dimensional organic conductors could establish themselves as model systems for the investigation of the physics in reduced dimensions. In the metallic state of a one-dimensional solid, Fermi-liquid theory breaks down and spin and charge…
The discovery of nickelate superconductivity provided the first example of a non-copper-based material with superconductivity strongly analogous to the cuprates, but recent findings raise questions and inconsistencies around the electron…
We analyze a model of itinerant electrons interacting through a quadrupole density-density repulsion in three dimensions. At the mean field level, the interaction drives a continuous Pomeranchuk instability towards $d$-wave, spin-triplet…
The metal-hydride-based topochemical reduction process has produced novel thermodynamically unstable phases across various transition metal oxide series with unusual crystal structures and non-trivial ground states. Here, by such an oxygen…
We analyze the electronic structure of the recently synthesized higher-order nickelate Ruddlesden-Popper phases La$_{n+1}$Ni$_n$O$_{3n+1}$ ($n=4-6$) using first-principles calculations. For all materials, our results show large holelike…
The puzzling nature of magnetic and lattice phase transitions of iron pnictides is investigated via a first-principles Wannier function analysis of representative parent compound LaOFeAs. A rare ferro-orbital ordering is found to give rise…
We give a short review of our recent works on the first-order quantum phase transitions in frustrated spin chains with orthogonal-dimer structure. When the ratio of the competing antiferromagnetic exchange couplings is varied, a first-order…
A chain of singly-charged particles, confined by a harmonic potential, exhibits a sudden transition to a zigzag configuration when the radial potential reaches a critical value, depending on the particle number. This structural change is a…
We report on first principles Self-Interaction Corrected LSD (SIC-LSD) calculations of electronic structure of LaMnO$_{3}$ in the cubic phase. We found a strong tendency to localisation of the Mn $e_{g}$ electron and to orbital ordering. We…
Metal oxides such as VO$_2$ undergo structural transitions to low-symmetry phases characterized by intricate crystalline order, accompanied by rich electronic behavior. We derive a minimal ionic Hamiltonian based on symmetry and local…
Solutions of hydrodynamical equations are presented for an equation of state allowing for a first-order phase transition. The numerical analysis is supplemented by analytical treatment provided the system is close to the critical point. The…
Electronic instabilities in transition metal compounds often spontaneously form orbital molecules, which consist of orbital-coupled metal ions at low temperature. Recent local structural studies utilizing the pair distribution function…
The recent discovery of superconductivity in La$_3$Ni$_2$O$_7$ at a critical temperature above 80~K points to a non-conventional pairing mechanism in nickelates as in cuprates, possibly due to electronic correlations. We have calculated…
We study a one-dimensional antiferromagnetic-elastic model with magnetic ions having spin $S=3/2$. By extensive DMRG computations and complementary analytical methods, we uncover a first-order transition from a homogeneous or…
We present a combined study of Ni $K$-edge resonant x-ray scattering and density functional calculations to probe and distinguish electronically driven ordering and lattice distortions in nickelate heterostructures. We demonstrate that due…
The possibility is investigated that competition between fluctuations at different symmetry-related ordering wave vectors may affect the quantum phase transition between a fermi liquid and a longitudinal spin density wave state, in…