Related papers: Facile ab initio approach for self-localized polar…
A single electron in one dimensional lattice is considered within the framework of extended Holstein model at strong-coupling limit. Disordered density-displacement type electron-phonon interaction is proposed. Basic parameters of small…
In this paper we apply variational energy band theory to a form of the Holstein Hamiltonian in which the influence of lattice vibrations (optical phonons) on both local site energies (local coupling) and transfers of electronic excitations…
An exact diagonalization technique is used to investigate the low-lying excited polaron states in the Holstein model for the infinite one-dimensional lattice. For moderate values of the adiabatic ratio, a new and comprehensive picture,…
We describe a real-space approach to the calculation of the properties of an insulating crystal in an applied electric field, based on the iterative determination of the Wannier functions (WF's) of the occupied bands. It has been recently…
Electrons commonly couple through Fr\"ohlich interactions with longitudinal optical phonons to form polarons. However, trions possess a finite angular momentum and should therefore couple instead to rotational optical phonons. This creates…
Traditional classifications of crystalline phases focus on nuclear degrees of freedom. Through examination of both electronic and nuclear structure, we introduce the concept of an electronic plastic crystal. Such a material is classified by…
The 2D lattice gas model with competing short and long range interactions is appliedused for calculation of the incoherent charge transport in the classical strongly-correlated charge segregated polaronic state. We show, by means of…
Using a plane wave pseudopotential approach to density functional theory we investigate the electron localization length in various oxides. For this purpose, we first set up a theory of the band-by-band decomposition of this quantity, more…
Confinement processes arranging small polarons into insulating periodic structures above certain conversion tempereture are considered. Vibronic (Jahn-Teller) polarons associating inherent electric & magnetic dipoles coupled to external…
We apply the Merrifield variational method to the Holstein molecular crystal model in D dimensions to compute non-adiabatic polaron band energies and Franck-Condon factors at general crystal momenta. We analyze these observable properties…
Polarized antiprotons can be produced in a storage ring by spin--dependent interaction in a purely electron--polarized hydrogen gas target. The polarizing process is based on spin transfer from the polarized electrons of the target atoms to…
An overview of recent data on electromagnetic hadron form factors is presented and discussed in terms of selected nucleon models in space-like and time-like regions. Model independent properties connecting scattering and annihilation…
From electronic structure calculations, we find that carriers injected into dangling-bond atomic wires on the Si(001) surface will self-trap to form localised polaron states. The self-trapping distortion takes the form of a local…
We present a novel energy-based localization procedure able to localize molecular orbitals into specific spatial regions. The method is applied to several cases including both conjugated and non-conjugated systems. The obtained localized…
We study the polarization of an electron scattered by different static potentials. The initial state of the electron is chosen as a wavepacket to construct the definite orbital angular momentum, and the final polarization of the electron,…
The mechanism of electron-hole separation in organic solar cells is currently hotly debated. Recent experimental work suggests that these charges can separate on extremely short timescales (<100 fs). This can be understood in terms of…
We present a detailed numerical study of the one-dimensional Holstein model with a view to understanding the self-trapping process of electrons or excitons in crystals with short-range particle-lattice interactions. Applying a very…
The effect of external electric field on electron-hole correlation in GaAs quantum dots is investigated. The electron-hole Schrodinger equation in the presence of external electric field is solved using explicitly correlated full…
The three band p-d model of strongly correlated electrons interacting with optical phonon via diagonal and off-diagonal electron-phonon interaction is considered within cluster perturbation theory. At first step the exact diagonalization of…
We extend Merrifield's Variational Ansatz in the variational band theory of polarons to cover a frame of two electronic bands mixed by an Einstein phonon. The Hamiltonian is composed of the local and hopping energy terms, the vibrational…