Defect-complexes are point defects that significantly influence the geometric,

optical, and electrical properties of materials. The presence of defect-complexes

in Ge have been reported to be electrically active and influence the performance of its device. Despite of this breakthrough, several defect-complexes in Ge are not well understood; hence may pose as a challenge to the optimal...

The structural, electronic, optical, elastic, and ferroelectric characteristics of cubic strontium titanate ($SrTiO_3$) with the space group *$(Pm\bar3m)$*, have been computationally assessed through density functional theory (DFT). In this analysis, the Projector Augmented Wave (PAW) pseudo-potential was employed in conjunction with the Perdew Burke Ernzerhof (PBE) exchange-correlation...

Pentagonal two-dimensional ternary monolayer represent a promising category of materials with distinctive features and a wide array of potential applications. In our work, we have utilized first-principles density functional theory (DFT) calculations using quantum espresso code to identify a novel pentagonal structure, denoted as p-CPN. This newly discovered p-CPN exhibits robust geometric,...

Quantum ESPRESSO (QE) is one of the leading software suites for materials modeling, implementing density-functional theory (DFT) in the plane-waves/pseudopotentials and projector augmented wave (PAW) approaches. Non-covalent interactions are important in materials that are weakly bound, such as molecular crystals or two-dimensional layered van der Waals solids. To describe these interactions...

The aim of this talk is twofold: First, to introduce the EPW code, a core module of the Quantum ESPRESSO materials simulation suite which specializes on high-accuracy calculations of electron-phonon interactions and related materials properties; Second, to describe some recent applications of EPW to the study of polarons in two-dimensional crystals and halide perovskites.

Since its...

Density-functional theory (DFT) with extended Hubbard functionals is a powerful method for studying complex materials containing transition-metal and rare-earth elements, owing to its accuracy in correcting self-interactions and its low computational costs [1]. Recently, we developed an automated and reliable approach for the first-principles determination of the on-site U and inter-site V...

The application of strain in 2D materials serves as a powerful tool, not only for the precise tailoring of material properties to meet specific application demands and driving the development of cutting-edge technologies but also for the advancement of our comprehension of fundamental scientific principles. It unveils the complex interplay and interdependence between material structures and...

In this talk I will discuss that often the standard treatment of lattice dynamics in the harmonic approximation breaks down and a non-perturbative treatment of anharmonicity is needed to describe the ionic fluctuations of the system. This occurs for instance in systems close to second-order displacive phase transitions, like ferroelectric or charge-density wave transitions, or in materials...

Harnessing alternatives to fossil fuels persists to be a major problem for civilization. In this situation, effective earth-abundant water splitting catalysts are necessary to achieve a sustainable future. Here, using density functional theory (DFT) and a number of active sites on the surface selected to adsorb the H, OH, and OOH, we studied the effects of the electronic structures of VNiS2...

In this presentation I will show how DFT calculations can help to better understand the performance of a material as a catalyst for the water splitting reaction.

In order split water molecules into oxygen and hydrogen, two distinct half-reactions need to be catalyzed: the hydrogen evolution reaction (HER) and the oxygen evolution reaction (OER). I will argue that the OER is by far more...