Materials Literature
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Caged: Potassium ions are trapped in coordination cages composed of surface hexagons and water molecules in a smectite interlayer (see picture; blue K, red O, white H). This microstructure leads to a striking stability of the single-layer K-smectite hydrate and inhibits further swelling of the clay.
To search for a novel sensor to detect the presence of formaldehyde (HCOH), we investigate reactivities of the intrinsic and boron-doped (B-doped) single-walled (8, 0) carbon nanotube (SWCNT) with HCOH using density functional theory calculations. Compared with the intrinsic SWCNT, the B-doped SWCNT presents high sens…
Qian et al [1] recently reported angular-resolved photoemission spectroscopy (ARPES) measurements for Na0.8CoO2 that show two concentric Fermi surfaces (FS) split by a delta k_F that varies by a factor of three around the Brillouin zone (BZ). The surfaces occupy 70+/-5% of the full 2D BZ and were interpreted as the bo…
We have investigated intrinsic point defects in ZnO and extended this study to Li, Cu and Al impurity centres. Atomic and electronic structures as well as defect energies have been obtained for the main oxidation states of all defects using our embedded cluster hybrid quantum mechanical/molecular mechanical approach t…
The idea that one can build a solid-state device that lets heat flow more easily in one way than in the other, forming a heat valve, is counter-intuitive. However the design of a thermal rectifier can be easily understood from the basic laws of heat conduction. Here we show how it can be done. This analysis exhibits s…
We discuss a simple model of the melting kinetics along the solid-solid interface in eutectic and peritectic systems. The process is controlled by the diffusion inside the liquid phase and the existence of a triple junction is crucial for the velocity selection problem. Using the lubrication approximation for the diff…
A large nonlinear magneto-optical effect is observed in a non-centrosymmetric Fe/AlGaAs (001) heterostructure. This effect is a direct consequence of interference between second-harmonic optical waves of magnetic and crystallographic origin, generated at ferromagnetic Fe interface and bulk AlGaAs, respectively. The lo…
First-principles band structure investigations of the electronic, optical, and magnetic properties of Mo-doped In2O3 reveal the vital role of magnetic interactions in determining both the electrical conductivity and the Burstein-Moss shift which governs optical absorption. We demonstrate the advantages of the transiti…
We report the results of the first-principles calculation on the intermediate compounds of ${\mathrm{LiBH}}_{4}$. The stability of ${\mathrm{LiB}}_{3}{\mathrm{H}}_{8}$ and ${\mathrm{Li}}_{2}{\mathrm{B}}_{n}{\mathrm{H}}_{n}\phantom{\rule{0.3em}{0ex}}(n=5--12)$ has been examined with the ultrasoft pseudopotential method…
Graphene exhibits quantum Hall ferromagnetism in which an approximate $SU(4)$ symmetry involving spin and valley degrees of freedom is spontaneously broken. We construct a set of integer and fractional quantum Hall states that break the $SU(4)$ spin (valley) symmetry, and study their neutral and charged excitations. S…
Parallele Ketten aus CoII-Dimeren werden durch trans-1,2-Cyclohexandicarboxylat-Liganden zu einem schichtförmigen Koordinationspolymer verknüpft (siehe Bild; C grau, Co türkis, O rot). Da die starke Ising-artige ferromagnetische Kopplung innerhalb der Ketten gegenüber der relativ schwachen antiferromagnetischen Kopplu…
Parallel chains of CoII dimers are interlinked by trans-1,2-cyclohexanedicarboxylate ligands in a laminated coordination polymer (see picture; C gray, Co tourquise, O red), which exhibits single-chain-magnet behavior due to strong Ising-like intrachain ferromagnetic interaction that can not easily be reversed by the r…
In this work we have investigated the temperature-dependence of the band-edge photoluminescence decay of efficiently luminescing organically capped CdSe quantum dots (QDs) with diameters ranging from $1.7\phantom{\rule{0.3em}{0ex}}\text{to}\phantom{\rule{0.3em}{0ex}}6.3\phantom{\rule{0.3em}{0ex}}\mathrm{nm}$ over a br…
An automated band structure calculation based on the inorganic crystal structure database and the augmented plane wave method for electronic structure calculations is presented. Using a rigid band approach and semiclassic Boltzmann theory the band structures are analyzed and a large number of compounds are screened fo…
We report on a large electric-field response of quasi-two-dimensional electron gases generated at interfaces in epitaxial heterostructures grown from insulating oxides. These device structures are characterized by doping layers that are spatially separated from high-mobility quasi-two-dimensional electron gases and th…
It is shown that the abnormal long-range Te-Te intermolecular interaction in TeO(2) crystals may be related to the tunneling of electrons from the 5s(2) active lone pairs of Te(4+) ions and their partial delocalization on neighboring Te(4+).
The effects of pressure on the nickel hydrides $\mathrm{Ni}{\mathrm{H}}_{x}$ with different hydrogen concentrations ($x=0$, 0.25, 0.375, 0.5, 0.625, 0.6875, 0.75, and 1) have been extensively studied using the ab initio pseudopotential plane-wave method. A pressure-induced ferromagnetic (FM) to paramagnetic (PM) phase…
Three dominant iron centers are studied in the as-grown $^{57}\mathrm{Fe}$-doped single $\mathrm{K}\mathrm{Ta}{\mathrm{O}}_{3}$ crystals. For each of the centers, which were labeled as rhombic $\mathrm{Fe}_{\mathrm{Ta}}{}^{3+}$ and two axial Fe-related centers $\mathrm{Fe}_{\mathrm{K}}{}^{3+}\text{\ensuremath{-}}{\mat…
The structural and electronic properties of the accessible Cu(I) site of a faujasite-type zeolite have been studied, by use of large cluster models and a density functional theory-based methodology. We demonstrate that the local ideal C(3) symmetry of the Cu(I) site II is broken. The Cu(I) cation is bonded to the zeol…
Abstract We investigate magnetoresistance effects for transport across (Ga,Mn)As nanoislands, detached by nanoconstrictions from wider (Ga,Mn)As input leads. As in previous studies a huge magnetoresistance was found for nanoconstrictions in the tunnelling regime. For slightly wider junctions an enhanced anisotropic ma…