Related papers: Predicted MAX phase Sc2InC: Dynamical stability, v…
Phononic properties are commonly studied by calculating force constants using the density functional theory (DFT) simulations. Although DFT simulations offer accurate estimations of phonon dispersion relations or thermal properties, but for…
The microscopic knowledge of the structural, energetic, and electronic properties of scandium fluoride is still incomplete, despite the relevance of this material as an intermediate for the manufacturing of Al-Sc alloys. In a work based on…
Preparation of solid solutions represents an effective means to improve the photocatalytic properties of semiconductor-based materials. Nevertheless, the effects of site-occupancy disorder on the mixing stability and electronic properties…
Despite the recent progress on two-dimensional multilayer materials (2DMM) with weak interlayer interactions, the investigation on 2DMM with strong interlayer interactions is far from its sufficiency. Here we report on first-principles…
Slack's phonon-glass and electron-crystal concept has been the guiding paradigm for designing new thermoelectric materials. Zintl phases, in principle, have been shown as great contenders of the concept and thereby good thermoelectric…
We propose a model for addressing the superfluidity of two different Fermi species confined in a bilayer geometry of square optical lattices. The fermions are assumed to be molecules with interlayer s-wave interactions, whose dipole moments…
The recent discovery of superconductivity in Ruddlesden-Popper bilayer nickelate La3Ni2O7 under pressure has drawn a lot of interest. La3Ni2O7 is isostructural with cuprates in some respect. Investigation of its properties will undoubtedly…
Two-dimensional (2D) metal halides have received more attention because of their electronic and optoelectronic properties. Recently, researchers are interested to investigate the thermoelectric properties of metal halide monolayers because…
Research progress on single-layer group III monochalcogenides have been increasing rapidly owing to their interesting physics. Herein, we predict the dynamically stable single-layer forms of XBi (X=Ge, Si, or Sn) by using density functional…
Silicon carbide is a very promising platform for quantum applications because of extraordinary spin and optical properties of point defects in this technologically-friendly material. These properties are strongly influenced by crystal…
A new series of MAX family designated as 321 phases are recently reported with Nb3As2C, V3As2C, Nb3P2C and Ta3P2C. Most of the physical properties of these new MAX phase compounds are unexplored and the present study aims to investigate…
PbTaSe2 is a non-centrosymmetric topological semimetal. In this work we have explored the structural, elastic, mechanical, bonding, electronic, acoustic, thermal, and optical properties of PbTaSe2. The electronic bond structure calculations…
The present paper deals with the results of a research work on the optical properties of colloidal InP/ZnS nanocrystals stabilized with a heterobifunctional polyvinylpyrrolidone polymer. We have analyzed the absorption and photoluminescence…
The ideal strength of monolayer materials possessing semimetallic, semiconducting, and insulating ground states is computed using density functional theory. Here we show that, as in graphene, a soft mode occurs at the K-point in BN,…
MXenes' tunable properties make them excellent candidates for many applications in future nanoelectronics. In this work, we explore the suitability of Sc$_2$CX (X=N$_2$, ON, O$_2$) MXenes to act as the active anode materials in Na-ion based…
Ab initio calculations and a direct method have been applied to derive the phonon dispersion curves and phonon density of states for the TiC crystal. The results are compared and found to be in a good agreement with the experimental neutron…
We investigate the binding surface along the Bain path and phonon dispersion relations for the cubic phase of the ferromagnetic binary alloys Fe3X (X = Ni, Pd, Pt) for L12 and DO22 ordered phases from first principles by means of density…
We study ultracold fermionic atoms trapped in an optical lattice with harmonic confinement by means of the dynamical mean-field approximation. It is demonstrated that a supersolid state, where an s-wave superfluid coexists with a…
In this work, we conduct a comprehensive first-principles investigation into the design and discovery of novel antimony oxychalcogenide monolayers Sb2X2O (X = S, Se) and Janus Sb2SSeO, examining their structural stability, elastic,…
In this paper, we have presented the density functional theory (DFT) based calculations performed within the first-principles pseudopotential method to investigate the physical properties of the newly discovered superconductor LaRu2As2 for…