In this study, molecular structure and electronic properties of eleven BxLiy (x = 1–3, y = 1–3) clusters are examined using the Perdew, Burke and Ernezerhof (PBE) method in the Quantum ESPRESSO program. Three main groups, consisting of tw...
This study investigates the effect of exchange-correlation on the electronic properties of hybridized hetero-structured nanomaterials, called single-walled carbon boron nitride nanotubes (SWCBNNT). A first principles (ab initio) method implemented in...
First-principles density-functional theory (PBE, Quantum ESPRESSO) was employed to quantify how Fe substitution modulates the structural, elastic, electronic, and optical behaviour of cubic fluorite FexZr1−xO2 (x = 0.00–1.00). The fluorit...
The most abundant, clean, renewable, and environmentally friendly energy source is sunlight [...]
In this work, we used, for the first time, a computational Self-Consistent Field procedure based on plane waves to describe the low and high spin conformational states of the complex [Fe(bpy)3]2+. The results obtained in the study of the minimum ener...
We combine theoretical and experimental X-ray absorption near-edge spectroscopy (XANES) to probe the local environment around cationic sites of bulk spinel cobalt tetraoxide (Co
Using first-principle calculations, we investigate the impact of strain on the electronic structures and effective masses of Janus WSTe and MoSTe monolayers. The calculations were performed using the QUANTUM-ESPRESSO package, employing the PBE and HS...
We studied the interaction between a Cu-doped graphene layer and a CO2 molecule, using DFT, ab initio calculations, and the pseudopotential formalism. We used the Quantum ESPRESSO code package, with the PBE XC functional expression and the semiempiri...
The results from simulation of the structural and optical properties of YAG pure, doped with two ions and four ions of lanthanum, are presented in this paper to investigate the effect of dopants on a crystal. The simulation was carried out in the Qua...
Ranging from the most demanding technical applications to soft, extremely ductile wrapping foil, aluminum is one of the most versatile and reasonably priced metallic materials. These are attributable to the unique blend of features that it provides,...
In the study of materials and macromolecules by first-principle methods, the bond order is a useful tool to represent molecules, bulk materials and interfaces in terms of simple chemical concepts. Despite the availability of several methods to comput...
The acceleration of parallel high-throughput first-principle calculations in the context of 3D (three dimensional) periodic boundary conditions for low-dimensional systems, and particularly 2D materials, is an important issue for new material design....
The search for biocompatible, non-toxic, and wear-resistant materials for orthopedic implant applications is on the rise. Different materials have been investigated for this purpose, some of which have proved successful. However, one challenge that h...
Hydrothermally obtained α-MnO2 nanowire characterizations confirm the tetragonal crystalline structure that is several micrometers long and 20–30 nm in diameter with narrow distributions in their dimensions. The absorption calculated from...
The electronic and phonon bands of Skaergaardite are investigated using density functional theory (DFT) as implemented in Quantum ESPRESSO. Skaergaardite is a copper palladium mineral (CuPd) found in the Skaergaard intrusion with a CsCl-type (B2) str...
Al–Mg–Si alloys are used in aircraft, train, and car manufacturing industries due to their advantages, which include non-corrosivity, low density, relatively low cost, high thermal and electrical conductivity, formability, and weldability...
Studying the interaction of inorganic systems with organic ones is a highly important avenue for finding new drugs and treatment methods. Tumor cells show an increased demand for amino acids due to their rapid proliferation; thus, targeting their met...
Perovskites are currently becoming common in the field of optoelectronics, owing to their promising properties such as electrical, optical, thermoelectric, and electronic. Although mechanical and thermal properties also play a crucial part in the fun...
The exploration of chalcogenides is on the rise owing to their desirable optical, electronic, thermoelectric, and thermal properties. Chalcogenide materials have been investigated for possible applications in areas such as non-linear optics and solar...
(TiO2) is both a natural and artificial compound that is transparent under visible and near-infrared light. However, it could be prepared with other metals, substituting for Ti, thus changing its properties. In this article, we present density functi...
The competitive retention of pollutants in water tables determines their environmental fate and guides routes for their removal. To distinguish the fine differences in competitive binding at zeolite adsorption centers, a group of neonicotinoid pestic...
This paper systematically studied the structural, mechanical, electronic, and optical characteristics of cubic KZnX3 (X = F, Cl, Br, and I) perovskites through the density functional theory (DFT) in the Quantum Espresso framework. Structural optimiza...
In this work, a density functional theory (DFT) with Hubbard correction (U) approaches implemented through the Quantum ESPRESSO code is utilized to investigate the effects of fluorine (F) doping on the structural, electronic, and optical properties o...
The co-production of CO2 continues to remain the bane of several hydrogen production technologies, including the steam reforming of methane and the dry reforming of methane processes. Efficient utilization of abundant greenhouse gas in the form of me...
When combined with ceramics, ternary carbides, nitrides, and borides form a class of materials known as MAX phases. These materials exhibit a multilayer hexagonal structure and are very strong, damage tolerant, and thermally stable. Further, they hav...
The flavin derivatives 10-methyl-isoalloxazine (MIA) and 6-fluoro-10-methyl-isoalloxazine (6F-MIA) were incorporated in two alternative metal-organic frameworks, (MOFs) MIL-53(Al) and MOF-5. We used a post-synthetic, diffusion-based incorporation int...
In this study, the optical refractive constants of the (5, 5) SWBNNT and (5, 5) SWCNT systems were calculated in both parallel and perpendicular directions of the tube axis by using Quantum ESPRESSO and YAMBO code. It also extended the optical behavi...
In this article, we present density functional theory (DFT) calculations for
Chalcogenide crystals have a wide range of applications, especially as thermoelectric materials for energy conversion. Thermoelectric materials can be used to generate an electric current from a temperature gradient based on the Seebeck effect and ba...
Optical coatings are thin layers of materials applied to optical components in order to modify the transmission, reflection, or polarization properties of light. The common materials used for optical coatings include magnesium fluoride (