相关论文: Electronic and structural properties of atomically…
Metal halides, particularly MX and MX$_2$ compounds (where M represents metal elements and X = F, Cl, Br, I), have attracted significant interest due to their diverse electronic and optoelectronic properties. However, a comprehensive…
Recent experimental discoveries of graphene-stabilized patches of two-dimensional (2D) metals have motivated also their computational studies. However, so far the studies have been restricted to ideal and infinite 2D metallic monolayers,…
The atomic structure and physical properties of few-layered <111> oriented diamond nanocrystals (diamanes), covered by hydrogen atoms from both sides are studied using electronic band structure calculations. It was shown that energy…
Among exciting recent advances in the field of two-dimensional (2D) materials, the successful fabrications of the C60 fullerene networks has been a particularly inspiring accomplishment. Motivated by the recent achievements, herein we…
This work presents a systematic review of the feature-rich essential properties in graphene-related systems using the first-principles method. The geometric and electronic properties are greatly diversified by the number of layers, the…
Electronic and structural properties of a 3D carbon allotrope made of Hopf-linked graphenes, which we call a Hopfene - a type of topological crystal, are examined by semi-empirical molecular-orbital and density-functional-theoretical…
The elemental two-dimensional (2D) materials such as graphene, silicene, germanene, and black phosphorus have attracted considerable attention due to their fascinating physical properties. Structurally they possess the honeycomb or…
Monatomic metal (e.g. silver) structures could form preferably at graphene edges. We explore their structural and electronic properties by performing density functional theory based first-principles calculations. The results show that…
Using the density-functional-based tight-binding method we performed a systematic comparative study of stability, structural and electronic properties for 12 various types of graphene allotropes, which are likely candidates for engineering…
Electronic structure of strongly correlated transition metal oxides (TMOs) is a complex phenomenon due to competing interaction among the charge, spin, orbital and lattice degrees of freedom. Often individual compounds are examined to…
The interest in two-dimensional and layered materials continues to expand, driven by the compelling properties of individual atomic layers that can be stacked and/or twisted into synthetic heterostructures. The plethora of electronic…
The study of atomically thin two-dimensional materials is a young and rapidly growing field. In the past years, a great advance in the study of the remarkable electrical and optical properties of 2D materials fabricated by exfoliation of…
Because of its novel physical properties, two-dimensional materials have attracted great attention. From first-principle calculations and vibration frequenceis analysis, we predict a new family of two-dimensional materials based on the idea…
The realization of spin based devices is one of the most aspiring goals of spintronics research. Single molecule magnets are an important class of nanoscale magnetic systems with potential to realize different spintronic devices where each…
Atomically thin group-VIB transition metal dichalcogenides (TMDs) have recently emerged as a new class of two-dimensional (2D) semiconductors with extraordinary properties including the direct band gap in the visible frequency range, the…
We have investigated structure and properties of small metal clusters using all-electron ab initio theoretical methods based on the Hartree-Fock approximation and density functional theory, perturbation theory and compared results of our…
The ground state structural and electronic properties of germanene (the germanium analogue of graphene) are investigated using first-principles calculations. On structure optimization, the graphene-like honeycomb structure of germanene…
Long range order and symmetry in heterogeneous materials architected on crystal lattices lead to elastic and inelastic anisotropies and thus limit mechanical functionalities in particular crystallographic directions. Here, we present a…
Equilateral triangle-shaped graphene nanoislands with a lateral dimension of $n$ benzene rings are known as $[n]$triangulenes. Individual $[n]$triangulenes are open-shell molecules, with single-particle electronic spectra that host $n-1$…
The structural, elastic and electronic properties of two-dimensional (2D) titanium carbide/nitride based pristine (Tin+1Cn/Tin+1Nn) and functionalized MXenes (Tin+1CnT2/Tin+1NnT2, T stands for the terminal groups: -F, -O and -OH, n = 1, 2,…