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We present an ab-initio study of the hybridization of localized surface plasmons in a metal nanoparticle dimer. The atomic structure, which is often neglected in theoretical studies of quantum nanoplasmonics, has a strong impact on the…
In this work we have employed density-functional theory with hybrid functionals to investigate the atomic and electronic structure of bare and hydrogenated Mn doped ZnO nanowires with small diameter. We determine changes in magnetic and…
The properties of any material are the basis for the most diverse applications of science, which allows for the dazzling development of new technologies. In this work, we studied the main properties of nanostructures synthesized under…
Naturally occuring or man-made systems displaying periodic spatial modulations of their properties on a nanoscale constitute superlattices. Such modulated structures are important both as prototypes of simple nanotechnological devices and…
Hyperconjugation is a basic conception of chemistry. Its straightforward effect is exhibited by the spatial delocalization characteristics of the electron density distributions or wavefunctions. Such effects on the electron wavefunctions of…
Silicon nanowires grown along the <100>-direction with a bulk Si core are studied with density functional calculations. Two surface reconstructions prevail after exploration of a large fraction of the phase space of nanowire…
Heteroanionic compounds, which contain two or more types of anions, have emerged as a promising class of materials with diverse properties and functionalities. In this paper, I review the experimental findings on Ca3ReO5Cl2 and related…
Using empirical scheme, atomic structure of a new exotic class of silicon nanoclusters was elaborated upon the central icosahedral core (Si-IC) and pentagonal petals (Si-PP) growing from Si-IC vertexes. It was shown that Si-IC/Si-PP…
Despite most of the applications of anatase nanostructures rely on photoexcited charge processes, yet profound theoretical understanding of fundamental related properties is lacking. Here, by means of ab initio ground and excited-state…
Finding new collective electronic states in materials is one of the fundamental goals of condensed matter physics. Atomic-scale superlattices formed from transition metal oxides are a particularly appealing hunting ground for new physics.…
Heterogeneous magnetic superconducting systems (HMSS) represent a new class of nanostructures. They are made of ferromagnetic (FM) and superconducting (SC) pieces separated by thin layers of insulating oxides. In contrast to the case of a…
We report electronic structure calculations within density functional theory for the hydrated superconductor Na_{1/3}CoO_2(1.33)H_2O and compare the results with the parent compound Na_{0.3}CoO_2. We find that the intercalation of water…
Nanotubes show great promise for miniaturizing advanced technologies. Their exceptional physical properties are intimately related to their morphological and crystal structure. Circumferential faceting of multiwalled nanotubes reinforces…
Calculations of the conductance of a carbon nanotube (CNT)-molecule-CNT structure are in agreement with experimental measurements [1]. The features in the transmission correspond directly to the features of the isolated molecular orbitals.…
A heterostructure comprised of a 2.7 nm (7 unit-cell) thick layer of the metallic ferromagnet La(2/3)Ca(1/3)MnO(3) and two 50 nm thick layers of the high-temperature superconductor YBa(2)Cu(3)O(7) epitaxially grown on (100) SrTiO3 by…
The electronic properties of chemically functionalized nanodiamonds are studied using density functional theory calculations. HOMO-LUMO gap and relative stabilities are calculated for different surface functionalization schemes and diamond…
The field of thermoelectric materials has undergone a revolutionary transformation over the last couple of decades as a result of the ability to nanostructure and synthesize myriads of materials and their alloys. The ZT figure of merit,…
Oxide based ferromagnet/semiconductor heterostructures offer substantial advantages for spin electronics. We have grown (111) oriented Fe3O4 thin films and Fe3O4/ZnO heterostructures on ZnO(0001) and Al2O3(0001) substrates by pulsed laser…
The significant halogenation effects on the essential properties of graphene are investigated by the first-principles method. The geometric structures, electronic properties, and magnetic configurations are greatly diversified under the…
Understanding the mechanism of the heterojunction is an important step towards controllable and tunable interfaces for photocatalytic and photovoltaic based devices. To this aim, we propose a thorough study of a double heterostructure…