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The checkerboard lattice has been proposed to host topological flat bands as a result of destructive interference among its various electronic hopping terms. However, it has proven challenging to realize experimentally due to the difficulty…
Thermal conductivity and specific heat were measured in the superconducting state of the heavy fermion material Ce_{1-x}La_{x}CoIn_{5}. With increasing impurity concentration x, the suppression of T_{c} is accompanied by the increase in the…
We report on the transport characterization in dark and under light irradiation of three different interfaces: LaAlO3/SrTiO3, LaGaO3/SrTiO3, and the novel NdGaO3/SrTiO3 heterostructure. All of them share a perovskite structure, an…
By means of density functional theory the electronic structure of the MgB2 superconductor was characterised and compared with that of the related iso-structural systems: AlB2, ZrB2, NbB2, and TaB2. Using the full-potential linearized…
This ``Perspective'' briefly reviews recent work showing that a class of organic superconductors have important similarities to the cuprate superconductors: (i) There is competition betweeen superconductivity and antiferromagnetism. (ii)…
Two-dimensional atomic crystals (2DACs) can be mechanically assembled with precision for the fabrication of heterostructures, allowing for the combination of material building blocks with great flexibility. In addition, while conventional…
We consider possible high temperature superconductivity (high-T$_c$) in transition metal compounds with a cubic zinc-blende lattice structure. When the electron filling configuration in the d-shell is close to d$^7$, all three t$_{2g}$…
Metallic nanowires (NW) coated with a high permittivity dielectric are proposed as means to strongly reduce the light scattering of the conducting NW, rendering them transparent at infrared wavelengths of interest in telecommunications.…
Modeling the electronic and optical properties of organic semiconductors remains a challenge for theory, despite the remarkable progress achieved in the last three decades. The complexity of these systems, including structural (dis)order…
Self-assembling organic polymers and copper-oxide compounds are two classes of "strange" superconductors, whose challenging behavior does not comply with the traditional picture of Bardeen, Cooper, and Schrieffer (BCS) superconductivity in…
A compound with metallic electrical conductivity usually has a considerable total thermal conductivity because both electrons and photons contribute to thermal transport. Here, we show an exceptional example of iridium oxide, Bi3Ir3O11,…
We report properties of the reported transparent conductor CuI, including the effect of heavy $p$-type doping. The results, based on first principles calculations, include analysis of the electronic structure and calculations of optical and…
We present a theoretical study of the transport characteristics of molecular junctions, where first-row diatomic molecules are attached to (001) gold and platinum electrodes. We find that the conductance of all of these junctions is of the…
In the last decade the ns$^2$ cations (e.g., Pb$^{2+}$ and Sn$^{2+}$) based halides have emerged as one of the most exciting new classes of optoelectronic materials, as exemplified by for instance hybrid perovskite solar absorbers. These…
A finite electronic band gap is a standard filter in high-throughput screening of materials using density functional theory (DFT). However, because of the systematic underestimation of band gaps in standard DFT approximations, a number of…
This paper explores the transport properties of aluminum-carbon composite material via ab initio methods. Interfacial and electronic dynamics of the aluminum-graphene interface structure were investigated using models of amorphous graphene…
We utilized a simple, robust, first principle method, based on basis set optimization with the BZW-EF method, to study the electronic and related properties of transition metal mono-nitrides: ScN and YN. We solved the KS system of equations…
When doped into a certain range of charge carrier concentrations, MoS2 departs from its pristine semiconducting character to become a strongly correlated material characterized by exotic phenomena such as charge density waves or…
The industrial standard copper (Cu) interconnects face a substantial resistivity increase at thinner linewidths, posing a well-known challenge to limit overall device performance. To address this issue, we have evaluated the potential…
A model of magnetic interaction of CrO$_2$ and Pd hexagonal layers in PdCrO$_2$ is proposed. Since Cr-O-Pd bridges do not provide an interlayer magnetic coupling in case of a 120$^0$ magnetic ordering, a direct exchange interaction between…