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We have performed first-principles molecular-dynamics simulations based on density-functional theory to study the thermophysical properties of ethane under extreme conditions. We present new results for the equation of state of fluid ethane…
We study the optical conductivity of a pristine two-dimensional electron system near an Ising-nematic quantum critical point. We discuss the relation between the frequency scaling of the conductivity and the shape of the Fermi surface,…
Tuning the opto-electronic properties through alloying is essential for semiconductor technology. Currently, mostly isovalent and isostructural alloys are used (e.g., group-IV and III-V), but a vast and unexplored space of novel functional…
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…
A numerical method for calculation of the electronic structure of transition metal impurities in semiconductors based on the Green function technique is developed. The electronic structure of 3d impurity is calculated within the LDA+U…
The ideas of the linear combination of atomic orbitals (LCAO) method, well known from the study of electrons, is extended to the classical wave case. The Mie resonances of the isolated scatterer in the classical wave case, are analogous to…
The effect of quantum lattice fluctuations on the optical-absorption spectra in the ground state of halogen-bridged mixed-valence transition-metal linear-chain complexes is studied by using a one-dimensional extended Peierls-Hubbard model.…
The electrodynamic features of the multiband model are examined using the transverse equation of motion approach in order to give the explanation of several long-standing problems. It turns out that the exact summation of the most singular…
We investigate different methods to compute the DC conductance in a quantum wire doped with some impuritied by exploiting the integrability of the theories under consideration. As an essential ingredient in all methods we evaluate the…
In this article, we examine different approaches for calculating low frequency opacities in the warm dense matter regime. The relevance of the average-atom approximation and of different models for calculating opacities, such as the Ziman…
An efficient computational methodology is used to explore charge transport properties in chemically-modified (and randomly disordered) graphene-based materials. The Hamiltonians of various complex forms of graphene are constructed using…
We have developed an efficient order-N real-space Kubo approach for the calculation of the phonon conductivity which outperforms state-of-the-art alternative implementations based on the Green's function formalism. The method treats…
The electronic band structure of graphene in the presence of spin-orbit coupling and transverse electric field is investigated from first principles using the linearized augmented plane-wave method. The spin-orbit coupling opens a gap at…
Physical property of a single quantum object is governed by its precise atomic arrangement. The direct correlation of localized physical properties with the atomic structures has been therefore strongly desired but still limited in the…
We present an ab initio calculation of the DC conductivity of amorphous silicon and hydrogenated amorphous silicon. The Kubo-Greenwood formula is used to obtain the DC conductivity, by thermal averaging over extended dynamical simulation.…
Density functional plus dynamical mean field calculations are used to show that in transition metal oxides, rotational and tilting (GdFeO$_3$-type) distortions of the ideal cubic perovskite structure produce a multiplicity of low-energy…
We use large scale ab-initio calculations to describe electronic structures of graphene, graphene nanoribbons, and carbon nanotubes periodically perforated with nanopores. We disclose common features of these systems and develop a unified…
Metal-insulator transition materials such as NbO2 have generated much excitement in recent years for their potential applications in computing and sensing. NbO2 has generated considerable debate over the nature of the phase transition, and…
We study the transfer of spectral weight in the optical spectra of a strongly correlated electron system as a function of temperature and interaction strength. Within a dynamical mean field theory of the Hubbard model that becomes exact in…
In this paper, we analyse the optical absorption in porous silicon . This is the first attempt to explicitly demonstrate that it is not possible to extract the band gap of such low dimensional nanostructures like porous silicon from a Tauc…