Related papers: Charge order, orbital order, and electron localiza…
Rare-earth nickelates RNiO3 (R=rare-earth element) exhibit three kinds of phase transitions with decreasing temperature: a structural transition from a pseudo-cubic to a monoclinic phase, a metal- insulator transition (MIT), and a magnetic…
By means of first-principles density-functional theory (DFT) calculations, we perform a comparative analysis of the electronic and magnetic properties of transition metal-doped TiO$_2$. The electronic band gaps of Ti$_x$M$_{1-x}$O$_2$,…
Materials exhibiting multiple stable phases can be used as functional components in electronic and optical applications if the phase transition is controllable. Group-VI transition metal dichalcogenides (TMDs, MX$_2$, where M=Mo, W and X =…
An anomalous $(2\times2)$ charge density wave (CDW) phase emerges in monolayer 1T-TiTe$_2$ which is absent for the bulk compound, and whose origin is still poorly understood. Here, we investigate the electronic band structure evolution…
The symmetry breaking and its interplay among spin, charge, and lattice degrees of freedom is crucial for understanding correlated quantum states such as charge density waves (CDWs) and unconventional superconductivity. Here, we report the…
The nonlinear $\sigma$-model for disordered interacting electrons is studied in spatial dimensions $d>4$. The critical behavior at the metal-insulator transition is determined exactly, and found to be that of a standard…
Layered transition metal dichalcogenides (TMDs) are commonly classified as quasi-two-dimensional materials, meaning that their electronic structure closely resembles that of an individual layer, which results in resistivity anisotropies…
Spinodal decomposition is a ubiquitous phenomenon leading to phase separation from a uniform solution. We show that a spinodal decomposition occurs in a unique combination of two rutile compounds of TiO2 and VO2, which are chemically and…
The apparent contradiction between the recently observed weak charge disproportion and the traditional Mn$^{3+}$/Mn$^{4+}$ picture of the charge-orbital orders in half-doped manganites is resolved by a novel Wannier states analysis of the…
Alloys with a first-order magnetic transition are central to solid-state refrigeration technology, sensors and actuators, or spintronic devices. The discontinuous nature of the transition in these materials is a consequence of the coupling…
Electronic liquid-crystal phases are observed in numerous strongly-correlated systems including high-temperature superconductors. However, identifying these exotic phases and understanding their interplay with superconductivity in…
Charge fluctuations in the quasi-one-dimensional material Li0.9Mo6O17 are analyzed based on a multi orbital extended Hubbard model. A charge ordering transition induced by Coulomb repulsion is found with a charge ordering pattern different…
Magnesium oxide and sulfide spinels have recently attracted interest as cathode and electrolyte materials for energy-dense Mg batteries, but their observed electrochemical performance depends strongly on synthesis conditions. Using first…
1$T$-TaSe$_2$ is widely believed to host a Mott metal-insulator transition in the charge density wave (CDW) phase according to the spectroscopic observation of a band gap that extends across all momentum space. Previous investigations…
Spin correlations in metallic and insulating phases of $V_2O_3$ and its derivatives are investigated using magnetic neutron scattering. Metallic samples have incommensurate spin correlations varying little with hole doping. Paramagnetic…
It is shown that recent experiments indicating a metal-insulator transition in 2D electron systems can be interpreted in terms of a simple model, in which the resistivity is controlled by scattering at charged hole traps located in the…
Electrochemical supercapacitors utilizing {\alpha}-MnO2 offer the possibility of both high power density and high energy density. Unfortunately, the mechanism of electrochemical charge storage in {\alpha}-MnO2 and the effect of operating…
We employ {\it{ab-initio}} calculations to investigate the charge density waves in single-layer NbSe$_2$, and we explore how they are affected by transition metal atoms. Our calculations reproduce the observed orthorhombic phase in…
Structural transformation between metallic (1T) and semiconducting (2H) phases of single-layered MoS2 was systematically investigated by an in situ STEM with atomic precision. The 1T/2H phase transition is comprised of S and/or Mo…
The recently discovered vanadium-based kagome metals $A$V$_{3}$Sb$_{5}$ ($A$~=~K,~Rb,~Cs) exhibit superconductivity at low-temperatures and charge density wave (CDW) order at high-temperatures. A prominent feature of the charge ordered…