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The tunability of physical properties in transition metal dichalcogenides (TMDCs) through point defect engineering offers significant potential for the development of next-generation optoelectronic and high-tech applications. Building upon…
Two-dimensional and layered materials, such as graphene, have emerged in recent years for their potential use in several applications in technology, for example in electronics, bioelectronics, optoelectronics and related fields.…
We have investigated the interplay between the metal-insulator transition and ferromagnetism in $({\rm III}_{1-x},{\rm Mn}_x){\rm V}$ ferromagnetic semiconductors. Our study is based on a model in which $S=5/2$ Mn local moments are…
Hydrogen uptake in brownmillerite perovskites A2B2O5 offers an (electro)chemically accessible route to tune functional properties, but mechanistic understanding and design rules for hydrogen-responsive oxides remain limited. Here we employ…
We present a first-principles approach to compute the transport properties of 2D materials in an accurate and automated framework. We use density-functional perturbation theory in the appropriate bidimensional setup with open-boundary…
Density functional perturbation theory is a well-established method to study responses of molecules and solids, especially responses to atomic displacements or to different perturbing fields (electric, magnetic). Like for density functional…
Successful doping of single-layer transition metal dichalcogenides (TMDs) remains a formidable barrier to their incorporation into a range of technologies. We use density functional theory to study doping of molybdenum and tungsten…
Scaling wide-band-gap semiconductors to the ultrathin limit offers a transformative pathway for power electronics, with gallium nitride (GaN) representing a cornerstone material in this class. However, the operational resilience and…
Transition metal dichalcogenide monolayers and heterostructures are highly tunable material systems that provide excellent models for physical phenomena at the two-dimensional (2D) limit. While most studies to date have focused on electrons…
`Strange' metals that do not follow the predictions of Fermi liquid theory are prevalent in materials that feature superconductivity arising from electron interactions. In recent years, it has been hypothesized that spatial randomness in…
Oscillations of conductance observed in strong magnetic fields are a striking manifestation of the quantum dynamics of charge carriers in solids. The large charge carrier density in typical metals sets the scale of oscillations in both…
Doping of a two-dimensional (2D) material by impurity atoms occurs \textit{via} two distinct mechanisms: absorption of the dopants by the 2D crystal or adsorption on its surface. To distinguish the relevant mechanism, we systematically dope…
We investigate the effect of Mn substitution in Fe$_2$Ti$_{1-x}$Mn$_x$Sn on electronic structure and magnetic and electrical transport properties. The spin-polarized density of states calculations using density-functional theory (DFT)…
We systematically evaluate the prospects of a novel 2D nanomaterial, phosphorene, as anode for Na-ion batteries. Using first-principles calculations, we determine the Na adsorption energy, specific capacity and Na diffusion barriers on…
An analytical form of the quantum magnetization oscillations (de Haas-van Alphen effect) is derived for two- and quasi two-dimensional metals in normal and superconducting mixed states. The theory is developed under condition that the…
Defect engineering using self-doping or creating vacancies in polycrystalline oxide based materials has profound influence on optical absorption, UV photo detection, and electrical switching. However, defects induced semiconducting oxide…
Optically active spin defects in solids are promising platforms for quantum technologies. Here, we present a first-principles framework to investigate intersystem crossing processes, which represent crucial steps in the optical…
Metallenes are atomically thin, nonlayered two-dimensional materials. While they have appealing properties, their isotropic metallic bonding makes their stabilization difficult and presents considerable challenges to their synthesis and…
In this paper we study the phonon's effect on the position of the 1s excitonic resonance of the fundamental absorption transition line in two-dimensional transition metal dichalcogenides. We apply our theory to WS$_{2}$a two-dimensional…
Composites of the type: metal - dielectrics and superconductor - dielectrics are studied in the quasistatic approximation. The dielectric response is described by the spectral function $G(n,x)$, which contains effects of the concentration x…