Related papers: Temperature-driven structural phase transitions in…
Barium titanate (BaTiO$_3$) is a prototypical ferroelectric perovskite that undergoes the rhombohedral-orthorhombic-tetragonal-cubic phase transitions as the temperature increases. In this work, we develop a classical interatomic potential…
Transition metal oxides display a great variety of quantum electronic behaviours where correlations often play an important role. The achievement of high quality epitaxial interfaces involving such materials gives a unique opportunity to…
The insulating ferrimagnet Cu2OSeO3 shows a rich variety of phases such as skyrmion lattice and helical magnetism controlled by interplay of different exchange interactions which can be tuned by external pressure. In this work we have…
First-order magnetostructural phase transitions underpin giant magnetocaloric effects, yet the microscopic role of lattice dynamics in these transitions remains controversial. Here we use first-principles spin-lattice dynamics simulations…
The discovery in 1991 of high temperature superconductivity (SC) in A3C60 compounds, where A is an alkali ion, has been initially ascribed to a BCS mechanism, with a weak incidence of electron correlations. However various experimental…
Coupled structural and electronic phase transitions underlie the multifunctional properties of strongly-correlated materials. For example, colossal magnetoresistance1,2 in manganites involves phase transition from paramagnetic insulator to…
Using first-principles electronic structure calculations, we have extensively studied the electronic and magnetic properties of alkali sodium superoxide (NaO2) in comparison with that of potassium superoxide (KO2) both at high and low…
The nature of the metal insulator transition in thin films and superlattices of LaNiO3 with only few unit cells in thickness remains elusive despite tremendous effort. Quantum confinement and epitaxial strain have been evoked as the…
The Mott transition is a paradigmatic phenomenon where Coulomb interactions between electrons drive a metal-insulator phase transition. It is extensively studied within the Hubbard model, where a quantum critical transition occurs at a…
We compare the interaction parameters measured on LaMnO$_3$ to single site dynamical mean field estimates of the critical correlation strength needed to drive a Mott transition, finding that the total correlation strength (electron-electron…
We exhibit an interaction-driven metal-insulator quantum phase transition in a holographic model. Use of a helical lattice enables us to break translation invariance while preserving homogeneity. The metallic phase is characterized by a…
We study electronic transport through a one-dimensional array of sites by using a tight binding Hamiltonian, whose site-energies are drawn from a chaotic sequence. The correlation degree between these energies is controlled by a parameter…
This Letter uses density functional, dynamical mean field, and Landau-theory methods to elucidate the interplay of electronic and structural energetics in the Mott metal-insulator transition. A Landau-theory free energy is presented that…
Intrinsic magnetic topological insulators provide an ideal platform to achieve various exciting physical phenomena. However, this kind of materials and related research are still very rare. In this work, we reported the electronic and…
Pressure-induced phase transitions of spin-crossover materials were simulated by a Monte Carlo simulation in the constant pressure ensemble for the first time. Here, as the origin of the cooperative interaction, we adopt elastic interaction…
The material class of rare earth nickelates with high Ni$^{3+}$ oxidation state is generating continued interest due to the occurrence of a metal-insulator transition with charge order and the appearance of non-collinear magnetic phases…
The YNiO$_3$ nickelate is a paradigm d-electron oxide that manifests the intriguing temperature-mediated sequence of three phases transitions from (i) magnetically ordered insulator to (ii) paramagnetic (PM) insulator and then to (iii) PM…
The question on the dominant driving mechanism (displacive or order-disorder) at each structural phase transition of KNbO3 is investigated by means of molecular dynamics simulations. To this purpose, we first develop a shell model by…
Recently the memristive electrical transport properties in NbO$_2$ have attracted much attention for their promising application to the neuromorphic computation. At the center of debates is whether the metal-to-insulator transition (MIT)…
First-order structural phase transition is a common phenomenon in materials that qualitatively alters their physical properties. Yet, the abrupt first-order nature is usually unexplained by realistic computations, implying an omission of…