Related papers: Application of a new Tight-Binding method for tran…
We present a tight-binding parametrization for penta-graphene that correctly describes its electronic band structure and linear optical response. The set of parameters is validated by comparing to ab-initio density functional theory…
Hydrogen as a fuel plays a crucial role in driving the transition to net zero greenhouse gas emissions. To realise its potential, obtaining a means of efficient storage is paramount. One solution is using metal hydrides, owing to their good…
We describe a self consistent magnetic tight-binding theory based in an expansion of the Hohenberg-Kohn density functional to second order, about a non spin polarised reference density. We show how a first order expansion about a density…
Elemental rare-earth metals provide a playground for studying novel electron correlation effects and complex magnetism. However, ab initio simulations of these systems remain challenging. Here, we employ fully charge self-consistent density…
New metal-ordered manganites RBaMn_{2}O_{6} have been synthesized and investigated in the structures and electromagnetic properties. RBaMn_{2}O_{6} can be classified into three groups from the structural and electromagnetic properties. The…
A tight binding parametrization of local spin density functional band theory is combined with a dynamical mean field treatment of correlations to obtain a theory of the magnetic transition temperature, optical conductivity and T=0 spinwave…
An important feature of strong correlated electron systems is the tunability between interesting ground states such as unconventional superconductivity and exotic magnetism. Pressure is a clean, continuous and systematic tuning parameter.…
We introduce an interpretable deep learning framework that predicts the cohesive energy of transition-metal alloys (TMAs) by embedding cohesion theory within graph neural networks (GNNs). Beyond accurate prediction of cohesive energy, a key…
Molybdenum disulfide nanoribbons with zigzag edges show ferromagnetic and metallic properties based on previous \emph{ab-initio} calculations. The investigation of the role of disorder on the magnetic properties is, however, still lacking…
The transition metal-oxygen bond appears very prominently throughout chemistry and solid-state physics. Many materials, from biomolecules to ferroelectrics to the components of supernova remnants contain this bond in some form. Many of…
Mn-based transition metal Zintl compounds in the 14-1-11 phase are known to host complex atomic and magnetic structures owing to their intricate crystal structure. Among them, Ba14MnBi11 stands out as one of the least understood compounds,…
Dynamic compression of iron to Earth-core conditions is one of the few ways to gather important elastic and transport properties needed to uncover key mechanisms surrounding the geodynamo effect. Herein a new machine-learned ab-initio…
Twisted bilayers of two-dimensional materials, such as twisted bilayer graphene, often feature flat electronic bands that enable the observation of electron correlation effects. In this work, we study the electronic structure of twisted…
The electronic and magnetic properties of neutral substitutional transition-metal dopants in dia- mond are calculated within density functional theory using the generalized gradient approximation to the exchange-correlation potential. Ti…
In this article, we examine the structure and the electronic, optical, and magnetic properties of ZnTe before and after doping with the transition metal Mn. The ab initio calculations of this compound were performed using the full potential…
In this letter, the electrical and magnetic properties of La{sub(1-x)}Te{sub(x)}MnO{sub(3)}(x=0.1, 0.15), which is a new material and shows good colossal magnetoresistance (CMR) behavior, have been investigated. These compounds have…
In the present work we have proposed the method that allows one to easily estimate hardness and bulk modulus of known or hypothetical solid phases from the data on Gibbs energy of atomization of the elements and corresponding covalent…
The metal-insulator transition, and the associated magnetic transition, in the colossal magnetoresistance (CMR) regime of the one-orbital model for manganites is here studied using Monte Carlo (MC) techniques. Both cooperative oxygen…
Correlated systems with hexagonal layered structures have come to fore with renewed interest in Cobaltates, transition-metal dichalcogenides and GdI2. While superconductivity, unusual metal and possible exotic states (prevented from long…
We present optimized tight-binding models with atomic orbitals to improve \textit{ab initio} tight-binding models constructed by truncating full density functional theory (DFT) Hamiltonian based on localized orbitals. Retaining qualitative…