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Random networks of carbon nanotubes and metallic nanowires have shown to be very useful in the production of transparent, conducting films. The electronic transport on the film depends considerably on the network properties, and on the…
The conductance of bulk metal--insulator--metal junctions is evaluated by the Landauer formula using an \textit{ab initio} electronic structure calculated using a plane-waves basis set within density-functional theory (DFT) and beyond,…
An efficient order$-N$ real-space Kubo approach is developed for the calculation of the thermal conductivity of complex disordered materials. The method, which is based on the Chebyshev polynomial expansion of the time evolution operator…
Using the Kubo formula we develop a general and simple expression for the minimal conductivity in systems described by a two by two Hamiltonian. As an application we derive an analytical expression for the minimal conductivity tensor of…
We study the electronic band structure and optical response of a hybrid model, a $\alpha-\mathcal{T}_3$ model featuring a $\sqrt{3}\times\sqrt{3}$ Kekul\'e pattern modulation. Such a hybrid system may result from the depositing of adatoms…
An accurate approach to calculate the optical response of periodic structures is proposed. Using the genuine superlattice eigenfunctions and energy eigenvalues, the eigenfunctions parity symmetries, the subband symmetries and the detached…
This is the second part of a project on the foundations of first-principle calculations of the electron transport in crystals at finite temperatures, aiming at a predictive first-principles platform that combines ab-initio molecular…
The spectroscopic characteristics of systems with adsorbed d impurities on noble metal surfaces should depend on the number and geometric arrangement of the adsorbed atoms and also on their d band filling. Recent experiments using scanning…
The bandstructure was calculated by the full-potential linearized augmented plane wave method. The result reveals two important insights to the novel second harmonic generation (SHG) of alpha-phase lithium iodate ($\alpha-LiIO_{3}$)…
Optical conductivity spectra of single crystals of Ca_1-xSr_xVO_3 have been studied to elucidate how the electronic behavior depends on the strength of the electron correlation without changing the nominal number of electrons per vanadium…
We have developed an efficient computational scheme utilizing the real-space finite-difference formalism and the projector augmented-wave (PAW) method to perform precise first-principles electronic-structure simulations based on the density…
The study of electronic transitions within a molecule connected to the absorption or emission of light is a common task in the process of the design of new materials. The transitions are complex quantum mechanical processes and a detailed…
We develop a mathematical and numerical framework for studying evanescent waves in subwavelength band gap materials. By establishing a link between the complex Brillouin zone and various Hermitian and non-Hermitian phenomena, including…
Motivated by recent advances on local conductance measurement techniques at the nanoscale, timely questions are being raised about what possible information can be extracted from a disordered graphene sheet by selectively interrogating its…
Amorphous insulating oxides play a significant role in the contemporary electronic industry. Understanding the band alignment of heterogeneous interfaces containing amorphous structures helps to better control the carrier transport property…
We develop in this letter an analytical approach using form- factors to compute time dependent correlations in integrable quantum impurity problems. As an example, we obtain for the first time the frequency dependent conductivity…
A state-of-the-art method that combines a quantum computational algorithm and machine learning, so-called quantum machine learning, can be a powerful approach for solving quantum many-body problems. However, the research scope in the field…
A critical result in superconductivity is that flat bands, though dispersionless, can still host nonzero superfluid weight due to quantum geometry. We show that the derivation of the mean field superfluid weight in previous literature is…
Transition metal perovskite oxides display a variety of emergent phenomena which are tunable by tailoring the oxygen octahedral rotation. SrRuO$_3$, a ferromagnetic perovskite oxide, is well-known to have various atomic structures and…
Unique electronic band structure of graphene with its semi-metallic features near the charge neutrality point is sensitive to impurity effects. Using the Lifshitz and Anderson impurity models, we study in detail the disorder induced…