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Weyl semimetals are a class of topological semimetals defined by a Chern number as their topological invariant. These materials exhibit unique properties, such as transverse topological currents and anomalous magnetoelectric responses,…

This paper is the first one of a series of two articles in which we revisit the optical properties of single-walled carbon nanotubes (SWNT). Produced by rolling up a graphene sheet, SWNT owe their intriguing properties to their cylindrical…

The geometric, electronic, magnetic, thermal, and optical properties of transition metal (TM) doped silicene are systematically explored using spin-dependent density functional computation. We find that the TM atoms decrease the buckling…

The optical properties of two-dimensional materials can be effectively tuned by strain induced from a deformable substrate. In the present work we combine first-principles calculations based on density functional theory and the effective…

Excitons in monolayer transition-metal dichalcogenides (TMDs) have garnered significant attention because of their large binding energies due to weakly screened Coulomb interaction, and direct bandgap at the K/K$^\prime$ point in the…

We propose a five-band tight-binding model for the Fe-As layers of iron pnictides with the hopping amplitudes calculated within the Slater-Koster framework. The band structure found in DFT, including the orbital content of the bands, is…

We present a scaling analysis of electronic and transport properties of metal-semiconducting carbon nanotube interfaces as a function of the nanotube length within the coherent transport regime, which takes fully into account atomic-scale…

Defects in semiconductors acting as optically active spin qubits are intriguing objects of fundamental study and future technological developments. These defect-based color centers are of particular interest for detection and response to…

We study the electrical modulation of the transport properties of silicene constrictions with different geometrical structures by adopting the tight-binding model and non-equilibrium Green's function method. The band structure and…

This paper reviews the theoretical work undertaken using density functional theory (DFT) to explore graphene's interactions with its surroundings. We look at the impact of substrates, gate dielectrics and edge effects on the properties of…

We characterize the electronic structure and elasticity of monolayer transition-metal dichalcogenides MX2 (M=Mo, W, Sn, Hf and X=S, Se, Te) with 2H and 1T structures using fully relativistic first principles calculations based on density…

Within the framework of the Charge Density Wave Quantum Critical Point (CDW-QCP) scenario for high-T_c superconductors (HTCS), we introduce a model for tight-binding electrons coupled to quasi-critical fluctuations. In the normal state our…

The implementation of an efficient self-consistent field (SCF) method including both scalar relativistic effects and spin-orbit interaction in density functional theory (DFT) is presented. We make use of Gaussian-type orbitals (GTOs) and…

Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…

Sc-based III-nitride alloys were studied using Density Functional Theory with special quasi-random structures and were found to retain wide band gaps which stay direct up to x = 0.125 (ScxAl1-xN) and x = 0.375 (ScxGa1-xN). Epitaxial strain…

Monolayer transition metal dichalcogenides are promising materials for photoelectronic devices. Among them, molybdenum disulphide (MoS$_2$) and tungsten disulphide (WS$_2$) are some of the best candidates due to their favorable band gap…

We have studied the optical conductivity of two-dimensional (2D) semiconducting transition metal dichalcogenides (STMDC) using ab-initio density functional theory (DFT). We find that this class of materials presents large optical response…

In this paper, electrical and electronic properties of strained mono-layer InTe for two structures, $\alpha$, and $\beta$ phases, is investigated. The band structure is obtained using density functional theory (DFT). The minimum energy and…

Carbon nanotubes (CNTs) are a one-dimensional material system with intriguing physical properties that lead to emerging applications. While CNTs are unusually strain resistant compared to bulk materials, their optical-absorption spectrum is…

In the present work, first-principles calculations based on the density functional theory (DFT), GW approximation and Bethe-Salpeter equation (BSE) are performed to study the electronic and optical properties of penta-graphene (PG)…