Related papers: Electronic structure of molybdenene from first pri…
Interactions between stacked two-dimensional (2D) atomic crystals can radically change their properties, leading to essentially new materials in terms of the electronic structure. Here we show that monolayers placed on an atomically flat…
We study the dynamics of solitons under the action of one-dimensional quasiperiodic lattice potentials, fractional diffraction, and nonlinearity. The formation and stability of the solitons is investigated in the framework of the fractional…
The electronic structure of plutonium metal and its compounds pose a grand challenge for a fundamental understanding of the Pu-5$f$ electron character. For 30 years the plutonium chalcogenides have been especially challenging, and multiple…
Within the frameworks of the model using ab initio calculation data on d-band filling and on the shape of density of d-electron states in Fe2-xMnxAs, the mechanisms of stabilization of non-collinear magnetic ordered phases observed within…
Metallenes are atomically thin, nonlayered two-dimensional materials. While they have appealing properties, their isotropic metallic bonding makes their stabilization difficult and presents considerable challenges to their synthesis and…
We study the emergence of magnetism and its interplay with structural properties in a two dimensional molecular crystal of cyclacenes, using density functional theory (DFT). Isolated cyclacenes with an even number of fused benzenes host two…
The lattice constants of Strontium titanate perovskite has been studied using the Density functional theory formalism at the PBE and the HSE levels of theory. The study has been done in all the 3 existing phases; namely cubic, orthorhombic…
Mechanical deformations, either spontaneously occurring during sample preparation or purposely induced in their nanoscale manipulation, drastically affect the electronic and optical properties of transition metal dichalcogenide monolayers.…
Binary alloy phases of the noble metals with main group elements are analyzed in relation to body centered cubic structure with orthorhombic and hexagonal distortions. Stability of these distorted phases is considered on the base of the…
Plutonium (Pu), in which the 5$f$ valence electrons always wander the boundary between localized and itinerant states, exhibits quite complex crystal structures and unprecedentedly anomalous properties with respect to temperature and…
The dynamics of microphase separation and the orientation of lamellae in diblock copolymers is investigated in terms of a mean-field model. The formation of lamellar structures and their stable states are explored and it is shown that…
Crystalline structures, zone-center phonon modes, and the related dielectric response of the three low-pressure phases of HfO2 have been investigated in density-functional theory using ultrasoft pseudopotentials and a plane-wave basis. The…
The recent discovery of graphene has sparked significant interest, which has so far been focused on the peculiar electronic structure of this material, in which charge carriers mimic massless relativistic particle. However, the structure of…
Polymorphic structures of transition-metal dichalcogenides (TMDs) host exotic electronic states, like charge density wave and superconductivity. However, the number of these structures is limited by crystal symmetries, which poses a…
Homogeneous electron and nuclear gases are transformed to a localized trial density in absolute coordinates of the multi-component hamiltonian to determine the stability of forming bound states. Regions of stability were found both at the…
Semiconducting transition metal dichalcogenides present a complex electronic band structure with a rich orbital contribution to their valence and conduction bands. The possibility to consider the electronic states from a tight-binding model…
We review recent experimental progresses on layered topological materials, mainly focusing on transitional metal dichalcogenides with various lattice types including 1T, Td and 1T' structural phases. Their electronic quantum states are…
We study a simple electron-phonon model on square and triangular versions of the Lieb-lattice using an asymptotically exact strong coupling analysis. At zero temperature and electron density $n = 1$ (one electron per unit cell), for various…
The effect of a weak uniform magnetic field on the electronic structure of slightly deformed fullerene molecules is studied within the continuum field-theory model. It is shown how the existing due to spheroidal deformation fine structure…
Electronic band structure and energetic stability of two types of and oriented silicon nanowires in beta-Sn phase with the surface terminated by hydrogen atoms were studied using density functional theory. It was found that beta-Sn…