Related papers: Temperature-driven structural phase transitions in…
Using conceptually and procedurally consistent density functional theory (DFT) calculations with an advanced meta-GGA exchange-correlation functional in ab initio molecular dynamics simulations, we determine the insulator-metal transition…
Contrary to previous studies that identified the ground state crystal structure of the entire R_3Co series (R is a rare earth) as orthorhombic Pnma, we show that Y_3Co undergoes a structural phase transition at T_t=160K. Single crystal…
SrTiO$_3$ has been extensively investigated owing to its abundant degrees of freedom for modulation. However, the microscopic mechanism of thermal transport especially the relationship between phonon scattering and lattice distortion during…
The relative role of electron-electron and electron-lattice interactions in driving the metal-insulator transition in perovskite nickelates opens a rare window into the non-trivial interplay of the two important degrees of freedom in…
We report a detail theoretical study of the electronic structure and phase stability of transition metal oxides MnO, FeO, CoO, and NiO in their paramagnetic cubic B1 structure by employing dynamical mean-field theory of correlated electrons…
Although discovery in hydrogen induced electronic transition within perovskite family of rare-earth nickelate (ReNiO3) opens up a new paradigm in exploring both the new materials functionality and device applications, the existing research…
Up to now the crystallographic structure of the magnetoelectric perovskite EuTiO3 was considered to remain cubic down to low temperature. Here we present high resolution synchrotron X-ray powder diffraction data showing the existence of a…
The pressure-driven insulator-metal transition is a crucial topic in condensed matter physics. However, even for the prototypical strongly correlated system, NiO, the critical pressure for transition remains debated. In this work, we…
Perovskite nickelate heterostructure consisting of single unit cell of EuNiO$_3$ and LaNiO$_3$ have been grown on a set of single crystalline substrates by pulsed laser interval deposition to investigate the effect of epitaxial strain on…
We investigate the metal-to-insulator phase transition driven by the density-density electronic interaction in the quarter-filled model on a cubic lattice with two orbitals split by a crystal field. We show that a systematic consideration…
Atomic scale simulations at finite temperature are an ideal approach to study the thermodynamic properties of magnetic transition metals. However, the development of interatomic potentials explicitly taking into account magnetic variables…
The high-pressure dynamics of a computer-modeled silica melt is studied in the framework of the mode-coupling theory of the glass transition (MCT) using static-structure input from molecular-dynamics (MD) computer simulation. The theory…
In pursuit of creating cuprate-like electronic and orbital structures, artificial heterostructures based on LaNiO$_3$ have inspired a wealth of exciting experimental and theoretical results. However, to date there is a very limited…
Using the Kondo lattice model with classical spins in infinite dimension, magnetic phase transition in the perovskite-type $3d$ transition-metal oxide (La,Sr)MnO$_3$ is theoretically studied. On the Bethe lattice, the self-consistency…
A numerical diagonalization technique with canonical Monte-Carlo simulation algorithm is used to study the phase transitions from low temperature (ordered) phase to high temperature (disordered) phase of spinless Falicov-Kimball model on a…
Many strongly correlated electronic materials, including high-temperature superconductors, colossal magnetoresistance and metal-insulator-transition (MIT) materials, are inhomogeneous on a microscopic scale as a result of domain structure…
We consider quantum wave propagation in one-dimensional quasiperiodic lattices. We propose an iterative construction of quasiperiodic potentials from sequences of potentials with increasing spatial period. At each finite iteration step the…
We propose a three-dimensional multi-orbital tight-binding model for rare-earth nickelates RNiO$_3$ that treats charge, spin, orbital, and lattice degrees of freedom on equal footing. All model parameters, including the on-site interactions…
Three low-valence layered nickelates with general formula La$_3$Ni$_2$O$_{7-\delta}$ ($\delta$=0.0, 0.5, 1) are studied by ab initio techniques. Both the insulating and metallic limits are analyzed, together with the compound at the Mott…
Unveiling the physics that governs the intertwining between the nanoscale self-organization and the dynamics of insulator-to-metal transitions (\textit{IMT}) is key for controlling on demand the ultrafast switching in strongly correlated…