相关论文: Role of molecular electronic structure in IETS: th…

We have performed extensive ab initio calculations to investigate phonon dynamics and their possible role in superconductivity in BaFe2As2 and related systems. The calculations are compared to inelastic neutron scattering data that offer…

The work presents the electronic structure, spin state and optical properties of TM-dinuclear molecules (TM = Cr, Mn, Fe, Co, and Ni) which was modelled according to the recently reported Pt$^{II}$-dinuclear complex…

We apply the dynamical mean field theory (DMFT) in the iterative perturbation theory(IPT) to doubly degenerate eg bands and triply degenerate tg bands on a simple cubic lattice and calculate the spectrum and optical conductivity in…

We discuss a theoretical description of the inelastic electron tunneling spectra (IETS) of a magnetic nanosystem (an atom or a molecule) adsorbed on a solid surface measured in a scanning tunneling microscope (STM). We represent the…

We have investigated the quantum dynamics of O2 dissociative adsorption on a Ag(111) surface. We performed the calculations with a Hamiltonian where the O2 translational motion is perpendicular to the surface and for O2 vibrational energy.…

Conduction band-edge spin-orbit splitting (SOS) in monolayer transition metal dichalcogenides determines a competition between bright and dark excitons and sets conditions for spintronics applications of these semiconductors. Here, we…

We present a comprehensive first-principles analysis of the non-adiabatic effects due to the electron-phonon interaction on the vibrational spectrum of the electron-doped monolayer MoS$_{2}$. Deep changes in the Fermi surface upon doping…

The electronic properties of two spinels Fe$_3$O$_4$ and Fe$_2$SiO$_4$ are studied by the density functional theory. The local Coulomb repulsion $U$ and the Hund's exchange $J$ between the $3d$ electrons on iron are included. For $U=0$,…

We simulate the scattering of O$_2$ from Ag(111) with classical dynamics simulations performed on a six-dimensional potential energy surface calculated within semi-local density-functional theory (DFT). The enigmatic experimental trends…

Destructive quantum interference in single molecule electronics is an intriguing phe- nomenon; however, distinguishing quantum interference effects from generically low transmission is not trivial. In this paper, we discuss how quantum…

We present an extension of the tunneling theory for scanning tunneling microcopy (STM) to include different types of vibrational-electronic couplings responsible for inelastic contributions to the tunnel current in the strong-coupling…

Transition metal dichalcogenides layered nano-crystals are emerging as promising candidates for next-generation optoelectronic and quantum devices. In such systems, the interaction between excitonic states and atomic vibrations is crucial…

We examine the Breit-Wigner resonances that ensue from field effects in molecular single electron transistors (SETs). The adiabatic dynamics of a quantum dot elastically attached to electrodes are treated in the Born-Oppenheimer approach.…

In this article, density functional theory (DFT) and natural bond orbital (NBO) calculations are performed to understand experimental observations of dissociative electron attachment (DEA) to SO$_2$. The molecular structure, fundamental…

The electrostatic gating effects on molecular transistors are investigated using the density functional theory (DFT) combined with the nonequilibrium Green's function (NEGF) method. When molecular energy levels are away from the Fermi…

Using an ab initio density functional theory (DFT) based electronic structure method, we study the effects of adatoms on the electronic properties of monolayer transition metal dichalcogenide (TMD) Molybdenum-disulfide (MoS2). We consider…

We use density functional theory to explore the possibility of making the semiconducting transition-metal dichalcogenide MoS$_2$ ferromagnetic by introducing holes into the narrow Mo $d$ band that forms the top of the valence band. In the…

We have investigated the electronic structure of Ba4Ir3O10 within the density-functional theory (DFT) using the generalized gradient approximation while considering strong Coulomb correlations (GGA+U) in the framework of the fully…

The vibrational dynamics of formic acid monomer (FAM) and dimer (FAD) is investigated from machine-learned potential energy surfaces at the MP2 (PES$_{\rm MP2}$) and transfer-learned (PES$_{\rm TL}$) to the CCSD(T) levels of theory. The…

We report first principles analysis of electron-phonon coupling in molecular devices under external bias voltage and during current flow. Our theory and computational framework are based carrying out density functional theory within the…