Related papers: Electronic Structure of Copper Phthalocyanine: a C…
The electronic structure of high-quality van der Waals multiferroic CuCrP$_2$S6 crystals was investigated applying photoelectron spectroscopy methods in combination with DFT analysis. Using X-ray photoelectron and near-edge X-ray absorption…
The multi-component density functional theory is faced with the challenge of capturing various types of inter- and intra-particle exchange-correlation effects beyond those introduced by the conventional electronic exchange-correlation…
(Abridged, full abstract available in the text) The main goal of the study presented in this thesis was to perform in-situ investigations on deformation structures in plastically deformed polycrystalline copper at low degrees (<5%) of…
Phosphorene and its components are highly reactive to oxygen when exposed to ambient conditions due to the presence of lone pairs of electrons on phosphorus atoms. Functionalization serves as a solution to prevent the chemical degradation…
We have performed an extensive test of the ability of density functional theory within several approximations for the exchange-correlation functional, local density approximation+Hubbard $U$ and local density approximation + dynamic mean…
Metalated phthalocyanines (Pc's) are robust and versatile molecular complexes, whose properties can be tuned by changing their functional groups and central metal atom. The electronic structure of magnesium Pc (MgPc) - structurally and…
The development of novel materials for vacuum electron sources in particle accelerators is an active field of research that can greatly benefit from the results of \textit{ab initio} calculations for the characterization of the electronic…
Ab initio investigation of the two porous coordination polymers Cu[Cu(pdt)$ _{2} $] and Cu[Ni(pdt)$ _{2} $] has been performed. The dispersion laws and partial density of states was obtained with the PBE0 hybrid functional. The results…
The studies of electronic and magnetic properties of V-Pc molecule adsorbed onto Au(111) surface are based on ab-initio calculations in the framework of density functional theory. We compute adsorption energies, investigate interaction…
Titanyl-phthalocyanines catalytic ability towards oxygen reduction is demonstrated in experimental literature. Our recent theoretical simulations revealed electronic structure origin of catalytic ability in peripherally and axially…
First principles FPLAPWcalculations were performed in the framework of Density Functional Theory (DFT), to study the electronic structures and magnetic properties for the new full-Heusler compounds: Sc2CoZ (Z=Si, Ge, Sn). The investigated…
We study the structural, electronic, and magnetic properties of Co$_2$ZAl compounds employing a pseudopotential electronic bandstructure method. The stability of the compounds is established through the formation and cohesive energy…
Phthalocyanines as organic semiconductors and molecular magnets provide plenty of industrial or high-tech applications from dyes and pigments up to gas sensors, molecular electronics, spintronics and quantum computing. Copper phthalocyanine…
We present the growth morphology, the long range ordering, and the evolution of the valence band electronic states of ultra-thin films of copper phthalocyanine (CuPc) deposited on the Au(110)-(1x2) reconstructed surface, as a function of…
A comprehensive angle resolved photoemission spectroscopy study of the band structure in single layer cuprates is presented with the aim of uncovering universal trends across different materials. Five different hole- and electron-doped…
Designing molecular organic semiconductors with distinct frontier orbitals is key for the development of devices with desirable properties. Generating defined organic nanostructures with atomic precision can be accomplished by on-surface…
We assess the accuracy of common hybrid exchange-correlation (XC) functionals (PBE0, PBE0-1/3, HSE06, HSE03, and B3LYP) within Kohn-Sham density functional theory (KS-DFT) for the harmonically perturbed electron gas at parameters relevant…
The magnetic and transport properties of the metal phthalocyanine (MPc) and F$_{16}$MPc (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn and Ag) families of molecules in contact with S-Au wires are investigated by density functional theory within…
We introduce a computational scheme for calculating the electronic structure of random alloys that includes electronic correlations within the framework of the combined density functional and dynamical mean-field theory. By making use of…
In this paper, we have done a comparative study of electronic and magnetic properties of iron phthalocyanine (FePc) and cobalt phthalocyanine (CoPc) molecules physisorbed on monolayer of MoS$_2$ and graphene by using density functional…