相关论文: Band alignment and charge transfer in complex oxid…

We develop an Over Barrier Model for computing charge exchange between ions and one-active-electron atoms at low impact energies. The main feature of the model is the treatment of the barrier crossing process by the electron within a…

High entropy alloys present a new class of disordered metals which hold promising prospects for the next generation of materials and technology. However, much of the basic physics underlying these robust, multifunctional materials -- and…

An effective electronic Hamiltonian for transition metal oxide compounds is presented. For Mn-oxides, the Hamiltonian contains spin-2 ``spins'' and spin-3/2 ``holes'' as degrees of freedom. The model is constructed from the Kondo-lattice…

Tuning the opto-electronic properties through alloying is essential for semiconductor technology. Currently, mostly isovalent and isostructural alloys are used (e.g., group-IV and III-V), but a vast and unexplored space of novel functional…

Phase change alloys are used for non-volatile random access memories exploiting the conductivity contrast between amorphous and metastable, crystalline phase. However, this contrast has never been directly related to the electronic band…

Even small electrostatic potentials can dramatically influence the band structure of narrow-, broken-, and inverted-gap materials. A quantitative understanding often necessitates a self-consistent Hartree approach. The valence and…

The spinless Falicov-Kimball model exhibits outside the particle-hole symmetric point different stable nonhomogeneous charge orderings. These include the well known charge stripes and a variety of orderings with phase separated domains,…

The non-resonant tunneling regime for charge transfer across nanojunctions is critically dependent on the so-called \beta{} parameter, governing the exponential decay of the current as the length of the junction increases. For periodic…

Semiconducting transition metal dichalcogenides present a complex electronic band structure with a rich orbital contribution to their valence and conduction bands. The possibility to consider the electronic states from a tight-binding model…

On the quest for efficient thermoelectrics, semiconducting behavior is a targeted property. Yet, this is often difficult to achieve due to the complex interplay between electronic structure, temperature, and disorder. We find this to be the…

Machine learning surrogate models of Kohn-Sham Density Functional Theory Hamiltonians provide a powerful tool for accelerating the prediction of electronic properties of materials, such as electronic band structures and density of states.…

The Anderson and midgap models are often used in the study of semiconductor heterojunctions, but for van der Waals (vdW) vertical heterostructures they have shown only very limited success. Using the group-IV monochalcogenide vertical…

Disorder in high entropy alloys, arising from the random distribution of multiple elements, plays a crucial role in their novel properties desirable for various advanced engineering applications. We investigate the role of compositional and…

The 2-dimensional electron system at the interface between LaAlO$_{3}$ and SrTiO$_{3}$ has several unique properties that can be tuned by an externally applied gate voltage. In this work, we show that this gate-tunability extends to the…

As a minimal model to study charge transfer effects in a transition metal (TM) and Oxygen (OX) chain, we consider a one-dimensional chain with spinless fermion with an alternating motif of site-pairs with nearest neighbor (NN) repulsion $U$…

The contact resistance between two dissimilar semiconductors is determined by the carrier transmission through their interface. Despite the ubiquitous presence of interfaces, quantitative simulation of charge transport across such…

We introduce an electrostatic model including charge transfer, which is shown to account for the observed B-site ordering in Pb-based perovskite alloys. The model allows charge transfer between A-sites and is a generalization of Bellaiche…

Using one- and two-dimensional NMR spectroscopy applied to $^{13}$C spin-labeled (TMTTF)$_2$AsF$_6$ and (TMTTF)$_2$PF$_6$, we demonstrate the existence of an intermediate charge-ordered phase in the TMTTF family of charge-transfer salts. At…

Predicting electronic band structures from crystal structures is crucial for understanding structure-property correlations in materials science. First-principles approaches are accurate but computationally intensive. Recent years, machine…

In multiorbital materials, superconductivity can exhibit new exotic forms that include several coupled condensates. In this context, quantum confinement in two-dimensional superconducting oxide interfaces offers new degrees of freedom to…