相关论文: Unfolding optical transition weights of impurity m…
Unfolding the band structure of a supercell to a normal cell enables us to investigate how symmetry breakers such as surfaces and impurities perturb the band structure of the normal cell. We generalize the unfolding method, originally…
A general method is presented to unfold band structures of first-principles super-cell calculations with proper spectral weight, allowing easier visualization of the electronic structure and the degree of broken translational symmetry. The…
The optical conductivity of graphene strained uniaxially is studied within the Kubo-Greenwood formalism. Focusing on inter-band absorption, we analyze and quantify the breakdown of universal transparency in the visible region of the…
Semiconducting transition metal dichalcogenides present a complex electronic band structure with a rich orbital contribution to their valence and conduction bands. The possibility to consider the electronic states from a tight-binding model…
In this paper we show that the optical conductivity can be calculated to agree with experiment if the details of the electronic states around the Fermi level are taken into account with some care. More precisely, we present a calculation of…
A computational method to obtain optical conductivities from first principles is presented. It exploits a relation between the conductivity and the complex dielectric function, which is constructed from the full electronic band structure…
Band structure unfolding is a key technique for analyzing and simplifying the electronic band structure of large, internally distorted supercells that break the primitive cell's translational symmetry. In this work, we present an efficient…
We investigate optical transitions of non-interacting electron systems consisting of two symmetric energy bands touching each other at the Fermi energy (e.g. graphene at half filling). Optical conductivity is obtained using Kubo formula at…
We present a real-space formulation for calculating the electronic structure and optical conductivity of such random alloys based on the Kubo-Greenwood formalism interfaced with the augmented space recursion (ASR) [A. Mookerjee, J. Phys. C:…
The electron-transport properties of adatom-graphene system are investigated for different (random, correlated, and ordered) spatial configurations of adatoms over different types of high symmetry sites with various adsorption heights. K…
Zhang et al. reported in [Phys. Rev. B 77, 241402(R) (2008)] a theoretical study of the optical spectra of monolayer graphene employing the Kubo formula within a tight-binding model. Their calculations predicted that at high frequencies the…
We analyze the phase transitions of an interacting electronic system weakly coupled to free-electron leads by considering its zero-bias conductance. This is expressed in terms of two effective impurity models for the cases with and without…
The main goal of our study was investigation of the influence of the deformations (sufficiently large for the establishing the non-zero gap) on electrotransport properties of impure graphene. To achieve this purpose, we implemented the…
Optical data is encoded with information on the microscopic interaction between charge carriers. For an electron-phonon system, the Eliashberg equations apply and a Kubo formula can be used to get the infrared conductivity. The task of…
Currently, the most common method to calculate transport properties for materials under extreme conditions is based on the phenomenological Kubo-Greenwood method. The results of an inquiry into the justification and context of that model…
We calculate the optical conductivity using several models for unparticle or scale-invariant matter. Within a Gaussian action for unparticles that is gauged with Wilson lines, we find that the conductivity computed from the Kubo formalism…
We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…
In computing electric conductivity based on the Kubo formula, the vertex corrections describe such effects as anisotropic scattering and quantum interference and are important to quantum transport properties. These vertex corrections are…
We present a comprehensive first-principles study of the electronic structure of 51 semiconducting monolayer transition metal dichalcogenides and -oxides in the 2H and 1T hexagonal phases. The quasiparticle (QP) band structures with…
Using Kubo's linear response theory, we derive expressions for the frequency-dependent electrical conductivity (Kubo-Greenwood formula), thermopower, and thermal conductivity in a strongly correlated electron system. These are evaluated…