Search results for "electronic propertie"
showing 10 items of 99 documents
Semiclassical Methods for the Description of Large Metal Clusters
1996
One of the most fascinating aspects of clusters is that they can be made arbitrarily large and therefore provide links between the microscopic and the macroscopic world. It is challenging to study how their physical properties change when going from atoms and small molecules to the bulk limit of condensed matter. But also the models and mathematical tools themselves, which are used in order to tackle the many-body problem, are an object of study for the theoretician. In particular, the question of how far quantum-mechanics must be carried with increasing size and where classical pictures become appropriate is of great interest. In this spirit, we discuss here some semiclassical methods for …
Structure and dynamics of CaO films: A computational study of an effect of external static electric field
2017
Oxide films play a significant role in a wide range of industrial fields, mostly due to the thickness-dependent variation of their properties. Recently, it has been proposed based on the experimental study that carrier transport in CaO films proceeds via strong phonon excitations with a variable signal depending on the film thickness. In this paper, we report a detailed investigation in the frame of the density functional theory of structural and electronic properties of freestanding and Mo(100)-supported CaO films, as well as phonons therein, as functions of the film thickness and intensity of the external static electric field. Our calculations demonstrate that phonon frequencies negligib…
Electronic Properties of Mixed-Valence Manganates: The Role of Mn Substitutional Defects
2002
Single-phase perovskites in the solid solution series La0.7+yA0.3-yMn1-xMxO3 (with 0.00 ≤ x ≤ 0.10; A = Sr2+, M = Cu2+, Zn2+, Sc3+, Cr3+, Co3+, and Ga3+; A = Ba2+, M = Cu2+, Zn2+, and Sc3+) have been prepared via the acetic acid solutions freeze-drying method. This soft procedure makes possible strict stoichiometric control, and the synthetic variables allow one to maintain a constant proportion of Mn4+ (ca. 32%) in the 47 compounds prepared. In this way, the concentration of cationic vacancies at A and B sites is practically negligible in all cases. X-ray powder diffraction patterns corresponding to the 47 compounds have been completely indexed with rhombohedral perovskite cells. The cryst…
Effects of Carbon-sp3 Bridging on the Electronic Properties of Oligothiophenes
1999
Abstract The electronic properties of rigidified, carbon sp 3 -bridged bithiophenes and terthiophenes have been investigated using density functional theory calculations, sp 3 Bridging has no effect on the bandgap other than that associated to the planarization of the system. Rigidification significantly improves the ability of oligothiophenes as electron donors but diminishes their electron accepting capacity. Grafting of substituents at the sp 3 bridging carbon slightly modifies the electronic properties.
Covalent and non-covalent chemistry of 2D black phosphorus
2021
The post-graphene era is undoubtedly marked by two-dimensional (2D) sheet polymers, such as black phosphorus (BP). This emerging material has a fascinating structure and outstanding electronic properties and has been postulated for a plethora of applications. The need to circumvent the pronounced oxophilicity of P atoms has dominated the research on this material in recent years, with the objective of finding the most effective method to improve its environmental stability. When it comes to chemical functionalization, the few approaches reported so far involve some drawbacks such as low degree of addition and low production ability. This review presents the concepts and strategies of our st…
Pressure effects on the structural and electronic properties of ABX4 scintillating crystals
2008
Studies at high pressures and temperatures are helpful for understanding the physical properties of the solid state, including such classes of materials as, metals, semiconductors, superconductors, or minerals. In particular, the phase behaviour of ABX4 scintillating materials is a challenging problem with many implications for other fields including technological applications and Earth and planetary sciences. A great progress has been done in the last years in the study of the pressure-effects on the structural and electronic properties of these compounds. In particular, the high-pressure structural sequence followed by these compounds seems now to be better understood thanks to recent exp…
Recent progress on the characterization of the high-pressure behaviour of AVO4 orthovanadates
2018
AVO4 vanadates are materials of technological importance due to their variety of functional properties. They have applications as scintillators, thermophosphors, photocatalysts, cathodoluminescence, and laser-host materials. Studies at HP-HT are helpful for understanding the physical properties of the solid state, in special, the phase behavior of AVO4 materials. For instance, they have contributed to understand the macroscopic properties of vanadates in terms of microscopic mechanisms. A great progress has been made in the last decade towards the study of the pressure-effects on the structural, vibrational, and electronic properties of AVO4 compounds. Thanks to the combination of experimen…
Electronic structure of two crystallographic forms ofBaRuO3
2000
Electronic structure calculations have been performed to explain the difference in the electronic properties of two crystallographic forms of ${\mathrm{BaRuO}}_{3}.$ The calculations can explain the qualitatively different resistivities of isoelectronic $4H$- and $9R$-${\mathrm{BaRuO}}_{3}$ below 100 K. The difference in symmetry between the hexagonal four-layer ${\mathrm{BaRuO}}_{3}$ and the rhombohedral nine-layer compound allows the formation of a gap for the later. The electronic structure of these hexagonal perovskites is compared with the more familiar cubic perovskite ${\mathrm{CaRuO}}_{3}.$
Magnetic and Electronic Properties ofRENiBi (RE = Pr, Sm, Gd-Tm, Lu) Compounds
2008
Resistivity and magnetic measurements were used to examine the ternary rare earth compounds RENiBi (RE = Pr, Sm, Gd-Tm, Lu). These compounds order antiferromagnetically with TN below 16 K (RE = Pr, Sm, Gd-Tm) or are paramagnetic (LuNiBi). For some of these compounds a metal–insulator transition was found. The metal–insulator transition temperature depends strongly on the preparation conditions. Both the magnetic ground states and the resistance behavior are in good agreement with electronic band structure calculations.
ChemInform Abstract: Synthesis and Characterization of the Acetazolamide Complexes of Co(II) and Zn(II).
1987
Abstract The preparation and characterization of the complexes of Acetazolamide (Acm) with Co(II) and Zn(II) are described. The complexes are of the type M(Acm) 2 (NH 3 ) 2 . Monodentate or bidentate behaviour of Acm from the electronic properties and the IR spectral data is discussed. The probable structures of the complexes are proposed.