Related papers: Electronic structure of molybdenene from first pri…
Taking into considerations the wide compositional stretch of Heusler alloys, the first principles density functional theory based calculations are excellently suitable for estimating the multifaceted properties of alkali metal based LiVSb…
Binary carbides demonstrate attractive set of physical properties that are suitable for numerous and diverse applications. In the present study, we have explored the structural properties, electronic structures, elastic constants, acoustic…
Molybdenum borides were studied theoretically using first-principles calculations, empirical total energy model and global optimization techniques to determine stable crystal structures. Our calculations reveal the structures of known Mo-B…
Lead and tin chalcogenides have been studied widely due to their promising thermoelectric (TE) properties. Further enhancement in their TE efficiency has been reported upon the reduction of the dimension, which is an important feature in…
We present a theoretical study of the electronic structure of magnetically modulated graphene. We consider monolayer graphene in the presence of a perpendicular magnetic field and a unidirectional weak magnetic modulation. The density of…
Recently fabricated two dimensional (2D) phosphorene crystal structures have demonstrated great potential in applications of electronics. Mechanical strain was demonstrated to be able to significantly modify the electronic properties of…
The electronic structure, bonding and magnetism in graphene containing vacancies are studied using density-functional methods. The single-vacancy graphene ground state is spin polarized and structurally flat. The unpolarized state is non…
Quantum confinement endows two-dimensional (2D) layered materials with exceptional physics and novel properties compared to their bulk counterparts. Although certain two- and few-layer configurations of graphene have been realized and…
In this research, we examine the electronic, magnetic, and lattice properties of the Fe$_4$(P$_2$O$_7$)$_3$ compound using the first principles calculations based on the density functional theory. The crystal lattice has a monoclinic…
Electronic properties and lattice dynamics of bulk $\varepsilon$-GaSe and mono-, bi- and tri-tetralayer GaSe are investigated by means of density functional and density functional perturbation theory. The few-tetralayers systems are…
Molybdenum clusters, characterised by their unique structure and intriguing catalytic properties, have gained significant attention in recent years. In several existing studies density functional theory (DFT) methods have been used to find…
An ab-initio pseudopotential calculation using density functional theory within the local density approximation has been performed to investigate the electronic properties of TlSe which is of chain-like crystal geometry. The energy bands…
Transition metal dichalcogenide (TMD) monolayers attract great attention due to their specific structural, electronic and mechanical properties. The formation of their lateral heterostructures allows a new degree of flexibility in…
Using a symmetry-based atomic scale theory of lattice distortions, we demonstrate that elastic textures, such as twin and antiphase boundaries, can generate intricate electronic inhomogeneities in materials with strong electron-lattice…
In the present work, the electronic and vibrational properties of both pristine V$_2$C and fully-terminated V$_2$CT$_2$ (where T = F, O, OH) 2D monolayers are investigated using density functional theory. Firstly, the atomic structures of…
Common two-dimensional (2D) materials have a layered 3D structure with covalently bonded, atomically thin layers held together by weak van der Waals forces. However, in a recent transmission electron microscopy experiment, atomically thin…
There has been considerable controversy regarding the structure of TiBe$_{12}$, which is variously reported as hexagonal and tetragonal. Lattice dynamics simulations based on density functional theory show the tetragonal phase space group…
Van der Waals materials enable the construction of atomically sharp interfaces between compounds with distinct crystal and electronic properties. This is dramatically exploited in moir\'e systems, where a lattice mismatch or twist between…
Using density-functional theory with ultrasoft pseudopotentials, we previously investigated the structural and electronic properties of the low-pressure (cubic, tetragonal, and monoclinic) phases of ZrO2 and HfO2, in order to elucidate…
While preserving many of the unusual features of single-layer graphene, few-layer graphene (FLG) provides a richness and flexibility of electronic structure that render this set of materials of great interest for both fundamental studies…