Related papers: Bond versus charge disproportionation in the bismu…
The observation of non-linear Hall effects in time-reversal invariant systems has established the intriguing role of band topology beyond Berry curvature in determining transport phenomena. Many of these non-linear responses owe their…
Some ABX3 perovskites exhibit different local environments (DLE) for the same B atoms in the lattice, an effect referred to as disproportionation, distinguishing such compounds from perovskites that have single local environments (SLE). The…
We explore the transition to a charge-disproportionated insulating phase in a five-orbital cubic tight-binding model applicable to transition-metal perovskites with a formal $d^4$ occupation of the transition-metal cation, such as ferrates…
In order to design next-generation ferroelectrics, a microscopic understanding of their macroscopic properties is critical. One means to achieving an atomistic description of ferroelectric and dielectric phenomena is classical molecular…
The appearance of an incommensurate charge density wave vector $\textbf{Q} = (Q_x,Q_y)$ on multiband intermetallic systems presenting commensurate charge density wave (CDW) and superconductivity (SC) orders is investigated. We consider a…
Motivated by recent experiments reporting unconventional collective modes in the charge density-wave (CDW) state of rare-earth tritellurides $R$Te$_3$, we derive from a multi-orbital microscopic model on the square net a CDW Ginzburg-Landau…
Double perovskites Cs$_2$Au$_2$X$_6$ (X=Cl, Br, I) are prototypical materials that exhibit charge disproportionation of gold into 1+ and 3+ states. It is known that the disproportionation is resolved under high pressures, and this has…
The relationship between electron-phonon ($e$-ph) interactions and charge-density-wave (CDW) order in the bismuthate family of high-temperature superconductors remains unresolved. We address this question using nonperturbative hybrid Monte…
The band alignment (BA) between two materials is a fundamental property that governs the functionality and performance of electronic, as well as electrochemical, devices. However, despite decades of study, the inability to separate surface…
Strong coupling among spontaneous structural symmetric breaking, magnetism and metallicity in an intrinsic polar magnetic metal can give rise to novel physical phenomena and holds great promise for applications in spintronics. Here, we…
Lead (Pb) halide perovskites have achieved great success in recent years due to their excellent optoelectronic properties, which is largely attributed to the lone-pair s orbital-derived antibonding states at the valence band edge. Guided by…
We study the quantum transition from a strongly correlated metal, with heavy fermionic quasiparticles, to a metal with commensurate charge or spin density wave order. To this end, we introduce and numerically analyze a large dimensionality…
In transition metal perovskites (ABO3) most physical properties are tunable by structural parameters such as the rotation of the BO6 octahedra. Examples include the N\'eel temperature of orthoferrites, the conductivity of mixed-valence…
Charge disproportionation (CD) and spin differentiation in Na$_{1/2}$CoO$_2$ are studied using the correlated band theory approach. The simultaneous CD and gap opening seen previously is followed through a first order charge…
The study of multi-band superconductivity is relevant for a variety of systems, from ultra cold atoms with population imbalance to particle physics, and condensed matter. As a consequence, this problem has been widely investigated bringing…
Using the full-potential linearized-augmented-plane-wave (FLAPW) method, we have analyzed systematically the trends in the structural and electronic properties of the 3d and 4d transition-metal oxides SrMO_3 (M = Ti, V, Zr and Nb). The…
It is now well established that superconducting cuprates support a charge density wave state in the so-called underdoped region of their phase diagram. We investigate the possibility of charge order in the square-lattice Hubbard model, both…
The properties of AMO3 perovskite oxides, where M is a 3d transition metal, depend strongly on the level of covalency between the metal d and oxygen p orbitals. With their complex spin orders and metal-insulator transition, rare-earth…
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…
Metal-insulator transition accompanied by charge-ordering has been widely investigated in quasi-one-dimensional conductors, including in particular organic charge-transfer solids. Among such materials the 1/4-filled band charge-transfer…