相关论文: Electronic stress tensor analysis of molecules in …
The Regge-pole calculated low-energy electron elastic total cross sections (TCSs) for Cm and No, characterized generally by negative-ion formation, shape resonances and Ramsauer-Townsend(R-T) minima, exhibit atomic and fullerene molecular…
The temperature-induced structural and electronic transformation in VO$_2$ between the monoclinic M1 and tetragonal rutile phases was studied by means of \textit{ab initio} molecular dynamics, based on density functional theory with Hubbard…
For diatomic molecules and chains bound anharmonically by interactions such a the Lennard Jones and Morse potentials, we obtain analytical expressions for thermodynamic observables including the mean bond length, thermally averaged internal…
The network connectivity in liquid water is revised in terms of electronic signatures of hydrogen bonds (HBs) instead of geometric criteria, in view of recent X-ray absorption studies. The analysis is based on ab initio molecular-dynamics…
Transition metal monochalcogenides comprise a class of two-dimensional materials with electronic band gaps that are highly sensitive to material thickness and chemical composition. Here, we explore the tunability of the electronic…
A short review of correlated electrons in molecular systems has been performed. Main attention has been focussed on ET salts, which are the d=2 systems. They show the Mott transition in high temperatures and the transition from the…
Layered crystalline materials that consist of transition metal atoms on a kagome network have emerged as a versatile platform to study unusual electronic phenomena. For example, in the vanadium-based kagome superconductors AV3Sb5 (where A…
After evaporation of the organic solvents, benzene, toluene, and cyclohexane on gold substrates, Scanning Tunneling Microscope (STM) shows the presence of a remaining adsorbed layer. The different solvent molecules were individually…
In this work, we report an ab initio investigation based on density functional theory of the structural, energetic and electronic properties of 2D layered chalcogenides compounds based in the combination of the transition-metals (Ti, Zr,…
We present and compare three distinct atomistic models -- based on first principles and semi-empirical approaches -- of the structural and electronic properties of Ge$_{1-x}$Sn$_{x}$ alloys. Density functional theory calculations…
Electronic correlations were long suggested not only to be responsible for the complexity of many novel materials, but also to form essential prerequisites for their intriguing properties. Electronic behavior of iron-based superconductors…
While 2D materials attract considerable interests for their exotic electronic and mechanical properties, their phase behaviour is still largely not understood. This work focuses on (Mo:Ti)S$_2$ binary alloys which have captured the interest…
Tensile strained bulk HgTe is a three-dimensional topological insulator. Because of the energetic position of its surface state Dirac points relative to its small bulk gap, the electronic properties of the relatively thin MBE-grown films…
An integrated piecewise thermal equilibrium approach based on the first-principles calculation method has been developed to calculate bias dependent electronic structures and current- and differential conductance-voltage characteristics of…
We investigate the in-plane oscillations of the relaxed shape graphene due to externally applied tensile edge stress along both the armchair and zigzag directions. We show that the total elastic energy density is enhanced with temperature…
Spatially-structured laser beams, eventually carrying orbital angular momentum, affect electronic transitions of atoms and their motional states in a complex way. We present a general framework, based on the spherical tensor decomposition…
We analyze a model problem representing a multi-electronic molecule sitting on a metal surface. Working with a reduced configuration interaction Hamiltonian, we show that one can extract very accurate ground state wavefunctions as compared…
The emergence of transition metal dichalcogenides (TMDs) as 2D electronic materials has stimulated proposals of novel electronic and photonic devices based on TMD heterostructures. Here we report the determination of band offsets in TMD…
Glass transition temperatures (Tg) and liquid fragilities are measured along a line of constant Ge content in the system Ge-As-Te, and contrasted with the lack of glass-forming ability in the twin system Ge-Sb-Te at the same Ge content. The…
V2O3 is an archetypal system for the study of correlation induced, Mott-Hubbard metal-insulator transitions. Despite decades of extensive investigations, the accurate description of its electronic properties remains an open problem in the…