Related papers: Application of a new Tight-Binding method for tran…
Transition Metal Dichalcogenides (TMDs) are one of the most studied two-dimensional materials in the last 5-10 years due to their extremely interesting layer dependent properties. Despite the presence of vast research work on TMDs, the…
We have performed first-principles evolutionary searches for all stable titanium nitrides and have found, in addition to the well-known rocksalt-type TiN, new ground states Ti$_3$N$_2$, Ti$_4$N$_3$, Ti$_6$N$_5$ at atmospheric pressure, and…
Twisted bilayer graphene (TBG) has taken the spotlight in the condensed matter community since the discovery of correlated phases at the so-called magic angle. Interestingly, the role of a substrate on the electronic properties of TBG has…
We present a comprehensive study of the electronic structures of 192 configurations of 39 stable, layered, transition-metal dichalcogenides using density-functional theory. We show detailed investigations of their monolayer, bilayer, and…
The dilute magnetic semiconductors have promise in spin-based electronics applications due to their potential for ferromagnetic order at room temperature, and various unique switching and spin-dependent conductivity properties. However, the…
A tight binding model for scanning tunneling microscopy images of a molecule adsorbed on a metal surface is described. The model is similar in spirit to that used to analyze conduction along molecular wires connecting two metal leads and…
Correlations derived through single-particle approximations of the many-body problem frequently result in erroneously inflated or diminished physical properties. In the context of transition metals, the impact of correlations can be…
Due to their physical properties and potential applications in energy conversion and storage, transition metal dichalcogenides (TMDs) have garnered substantial interest in recent years. Amongst this class of materials, TMDs based on…
A transferable tight-binding potential has been constructed for heteroatomic systems containing carbon and hydrogen. The electronic degree of freedom is treated explicitly in this potential using a small set of transferable parameters which…
High-throughput computational screening has emerged as a critical component of materials discovery. Direct density functional theory (DFT) simulation of inorganic materials and molecular transition metal complexes is often used to describe…
Magnetism in transition metal compounds is usually considered starting from a description of isolated ions, as exact as possible, and treating their (exchange) interaction at a later stage. We show that this standard approach may break down…
Moire superlattices of transition metal dichalcogenide (TMD) bilayers have been shown to host correlated electronic states, which arises from the interplay of emergent moire potential and long-range Coulomb interactions. Here we…
Understanding the effect of chemical composition on the strength of magnetic interactions is key to the design of magnets with stronger exchange interactions. The magnetic divalent first-row transition metal (TM) thiocyanates are a class of…
Magnetic susceptibility and the magnetization process have been measured in \green polycrystal. In this compound, the magnetic manganese ion exists as Mn$^{5+}$ in a tetrahedral environment, and thus the magnetic interaction can be…
Many variants of RNA, DNA, and even proteins can be considered semiflexible polymers, where bending stiffness, as a type of energetic penalty, competes with attractive van der Waals forces in structure formation processes. Here, we…
We propose a strategy to generate a many-body entangled state in a collection of randomly placed, dipolarly coupled electronic spins in the solid state. By using coherent control to restrict the evolution into a suitable collective…
Here we present a study of the entanglement in the electronic structure of the late transition metal monoxides - MnO, FeO, CoO, and NiO - obtained by means of density-functional theory in the local density approximation combined with…
The persistent proximity of insulating and metallic phases, a puzzling characterestic of manganites, is argued to arise from the self organization of the twofold degenerate e_g orbitals of Mn into localized Jahn-Teller(JT) polaronic levels…
A self-consistent scheme for the calculations of the interacting groundstate and the near bandgap optical spectra of mono- and multilayer transition-metal-dichalcogenide systems is presented. The approach combines a dielectric model for the…
The valence flat bands in transition metal dichalcogenide (TMD) heterobilayers are shown to exhibit strong intralayer spin-orbit coupling. This is reflected in a simple tight-binding model with spin-dependent complex hoppings based on the…