Related papers: How chemistry controls electron localization in 3d…
Perovskite oxides containing transition metals are promising materials in a wide range of electronic and electrochemical applications. However, neither their work function values nor an understanding of their work function physics have been…
While the phase diagrams of the one- and multi-orbital Hubbard model have been well studied, the physics of real Mott insulators is often much richer, material dependent, and poorly understood. In the prototype Mott insulator…
In this work we show that the molecular chemical bond formation and dissociation in presence of the d-band of a metal catalyst can be described as a Quantum Dynamical Phase Transition (QDPT). This agree with DFT calculations that predict…
Hydrogen uptake in brownmillerite perovskites A2B2O5 offers an (electro)chemically accessible route to tune functional properties, but mechanistic understanding and design rules for hydrogen-responsive oxides remain limited. Here we employ…
The electronic properties of heterostructures of atomically-thin van der Waals (vdW) crystals can be modified substantially by Moir\'e superlattice potentials arising from an interlayer twist between crystals. Moir\'e-tuning of the band…
We report charge-transfer up to a single electron per interfacial unit cell across non-polar heterointerfaces from the Mott insulator LaTiO3 to the charge transfer insulator LaCoO3. In high-quality bi- and tri-layer systems grown using…
Determining the strength of electronic correlations of correlated electrons plays important roles in accurately describing the electronic structures and physical properties of transition-metal (TM) perovskite oxides. Here, we study the…
Understanding of metal insulator transitions in a strongly correlated system, driven by Anderson localization (disorder) and/or Mott localization (correlation), is a long standing problem in condensed matter physics. The prevailing…
By means of first-principles density functional calculations, we study the maximally localized Wannier functions for the 2D transition metal dichalcogenides MX2 (M=Mo,W X=S,Se,Te). We found a M^+4-like ionic charge and a single occupied…
Fifteen parameters characterizing the crystal field of rare-earth ions in the RMO$_3$ perovskites (R = Pr, Nd, M = Ga, Co) are calculated by expanding the local Hamiltonian expressed in the basis of Wannier functions into a series of…
Quantum phase transitions in metals are often accompanied by violations of Fermi liquid behavior in the quantum critical regime. Particularly fascinating are transitions beyond the Landau-Ginzburg-Wilson concept of a local order parameter.…
In complex transition metal oxide heterostructures of physically dissimilar perovskite compounds, interface phenomena can lead to novel physical properties not observed in either of their constituents. This remarkable feature opens new…
The lattice instabilities of perovskite structure oxides are responsible for many of their interesting properties, such as temperature-dependent ferroelectric phase transitions. First-principles calculations using linear response theory…
The electronic structure, magnetic moment, and volume collapse of MnO under pressure are obtained from four different correlated band theory methods; local density approximation + Hubbard U (LDA+U), pseudopotential self-interaction…
The physics of the Mott transition in the anodic region of NiO Resistance Random Access Memory (RRAM) is discussed from the Hubbard model. The Hubbard approximation is examined in details and it is shown that the Wannier functions in the…
Recent advancements in dislocation engineering are reshaping the traditional view towards ceramics being brittle. Here, we use KTaO3 (KTO), a perovskite oxide that is newly discovered with room-temperature bulk plasticity, and demonstrate…
We present a systematic ab initio study based on density-functional calculations to understand impurity effects in iron-based superconductors. Effective tight-binding Hamiltonians for the d-bands of LaFeAsO with various transition-metal…
Recent experiments revealed the importance of higher-band effects for the Mott insulator (MI) -- superfluid transition (SF) of ultracold bosonic atoms or mixtures of bosons and fermions in deep optical lattices [Best \emph{et al.}, PRL…
We present the results of an LDA and LDA+U band structure study of the monoclinic and the corundum phases of V2O3 and argue that the most prominent (spin 1/2) models used to describe the semiconductor metal transition are not valid.…
A pseudo honeycomb system Li2RuO3 exhibits a second-order-like transition at temperature T=Tc=540 K to a low-T nonmagnetic phase with a significant lattice distortion forming Ru-Ru pairs. For this system, we have calculated the band…