490 research outputs found
Ab initio Studies of the Possible Magnetism in BN Sheet by Non-magnetic Impurities and Vacancies
We performed first-principles calculations to investigate the possible
magnetism induced by the different concentrations of non-magnetic impurities
and vacancies in BN sheet. The atoms of Be, B, C, N, O, Al and Si are used to
replace either B or N in the systems as impurities. We discussed the changes in
density of states as well as the extent of the spatial distributions of the
defect states, the possible formation of magnetic moments, the magnitude of the
magnetization energies and finally the exchange energies due to the presence of
these defects. It is shown that the magnetization energies tend to increase as
the concentrations of the defects decreases in most of the defect systems which
implies a definite preference of finite magnetic moments. The calculated
exchange energies are in general tiny but not completely insignificant for two
of the studied defect systems, i.e. one with O impurities for N and the other
with B vacancies.Comment: 8 pages, 10 figures, submitted to Phys. Rev.
Electron-Hole Asymmetry in GdBaCo_{2}O_{5+x}: Evidence for Spin Blockade of Electron Transport in a Correlated Electron System
In RBaCo_{2}O_{5+x} compounds (R is rare earth) variability of the oxygen
content allows precise doping of CoO_2 planes with both types of charge
carriers. We study transport properties of doped GdBaCo_{2}O_{5+x} single
crystals and find a remarkable asymmetry in the behavior of holes and electrons
doped into a parent insulator GdBaCo_{2}O_{5.5}. Doping dependences of
resistivity, Hall response, and thermoelectric power reveal that the doped
holes greatly improve the conductivity, while the electron-doped samples always
remain poorly conducting. This doping asymmetry provides strong evidence for a
spin blockade of the electron transport in RBaCo_{2}O_{5+x}.Comment: 4 pages, 5 figures, accepted for publication in PR
Ion-Size Effect at the Surface of a Silica Hydrosol
The author used synchrotron x-ray reflectivity to study the ion-size effect
for alkali ions (Na, K, Rb, and Cs), with densities as high as
m, suspended above the surface of a
colloidal solution of silica nanoparticles in the field generated by the
surface electric-double layer. According to the data, large alkali ions
preferentially accumulate at the sol's surface replacing smaller ions, a
finding that qualitatively agrees with the dependence of the Kharkats-Ulstrup
single-ion electrostatic free energy on the ion's radius.Comment: 17 pages, 4 figure
Transport and magnetic properties of GdBaCo_{2}O_{5+x} single crystals: A cobalt oxide with square-lattice CoO_2 planes over a wide range of electron and hole doping
Single crystals of the layered perovskite GdBaCo_{2}O_{5+x} (GBCO) have been
grown by the floating-zone method, and their transport, magnetic, and
structural properties have been studied in detail over a wide range of oxygen
contents. The obtained data are used to establish a rich phase diagram centered
at the "parent'' compound GdBaCo_{2}O_{5.5} -- an insulator with Co ions in the
3+ state. An attractive feature of GBCO is that it allows a precise and
continuous doping of CoO_{2} planes with either electrons or holes, spanning a
wide range from the charge-ordered insulator at 50% electron doping (x=0) to
the undoped band insulator (x=0.5), and further towards the heavily hole-doped
metallic state. This continuous doping is clearly manifested in the behavior of
thermoelectric power which exhibits a spectacular divergence with approaching
x=0.5, where it reaches large absolute values and abruptly changes its sign. At
low temperatures, the homogeneous distribution of doped carriers in GBCO
becomes unstable, and both the magnetic and transport properties point to an
intriguing nanoscopic phase separation. We also find that throughout the
composition range the magnetic behavior in GBCO is governed by a delicate
balance between ferromagnetic (FM) and antiferromagnetic (AF) interactions,
which can be easily affected by temperature, doping, or magnetic field,
bringing about FM-AF transitions and a giant magnetoresistance (MR) phenomenon.
An exceptionally strong uniaxial anisotropy of the Co spins, which dramatically
simplifies the possible spin arrangements, together with the possibility of
continuous ambipolar doping turn GBCO into a model system for studying the
competing magnetic interactions, nanoscopic phase separation and accompanying
magnetoresistance phenomena.Comment: 31 pages, 32 figures, submitted to Phys. Rev.
Magnetoelastic effects in Jahn-Teller distorted CrF and CuF studied by neutron powder diffraction
We have studied the temperature dependence of crystal and magnetic structures
of the Jahn-Teller distorted transition metal difluorides CrF and CuF
by neutron powder diffraction in the temperature range 2-280 K. The lattice
parameters and the unit cell volume show magnetoelastic effects below the
N\'eel temperature. The lattice strain due to the magnetostriction effect
couples with the square of the order parameter of the antiferromagnetic phase
transition. We also investigated the temperature dependence of the Jahn-Teller
distortion which does not show any significant effect at the antiferromagnetic
phase transition but increases linearly with increasing temperature for CrF
and remains almost independent of temperature in CuF. The magnitude of
magnetovolume effect seems to increase with the low temperature saturated
magnetic moment of the transition metal ions but the correlation is not at all
perfect
The study of nearest- and next-nearest-neighbour magnetic interactions in seven tetragonal compounds V(IV) containing linear chains and square lattices
A new crystal chemical method was used to calculate the sign and strength not
only of the nearest-neighbor (NN)interactions, but also of the
next-nearest-neighbor (NNN) ones in tetragonal compounds Zn2(VO)(PO4)2
(I),(VO)(H2PO4)2 (II), (VO)SiP2O8 (III), (VO)SO4 (IV), (VO)MoO4 (V),
Li2(VO)SiO4 (VI) and Li2(VO)GeO4 (VII) with similar sublattices of V4+ ions on
the basis of the room-temperature structural data. The reason for difference
between respective magnetic interactions characteristics of these compounds was
established. It is shown that the characteristic feature of these compounds is
a strong dependence of the strength of magnetic interactions and the magnetic
moments ordering type on slight displacements of XO4 (X = P, Mo, Si or Ge)
groups even without change of the crystal symmetry. In addition to extensively
studied square lattice, other specific geometrical configurations of V4+ were
discovered. These configurations can result in frustration of magnetic
interactions, namely linear chains along the c-axis with competing nearest- and
next-to-nearest-neighbor interactions; rectangular (in I) and triangular (in
II-VII) lattices with non-equivalent nearest-to-neighbor interactions, which
can be also considered as n-leg ladders; one extra square lattice in the
ab-plane with longer range interactions. It was concluded that virtually all
magnetic interactions in these compounds were frustrated.Comment: 16 pages, 5 figure, 1 table; numerous grammatical change
Ruthenium-europium configuration in the Eu2Ru2O7 pyrochlore
The magnetic and electronic properties of Eu2Ru2O7 are discussed in terms of the local ruthenium and europium coordination, electronic band structure calculations, and molecular orbital energy levels. A preliminary electronic structure was calculated within the local density approximation (LDA) and local spin density approximation taking in to account on-site Hubbard U (LSDA + U). The molecular orbital energy level diagrams have been used to interpret the Eu-Ru ligand spectrum and the ensuing magnetic properties. The orbital hybridizations and bonds are discussed. © 2015 AIP Publishing LLC
Behavior of molecules and molecular ions near a field emitter
The cold emission of particles from surfaces under intense electric fields is a process which underpins a variety of applications including atom probe tomography (APT), an analytical microscopy technique with near-atomic spatial resolution. Increasingly relying on fast laser pulsing to trigger the emission, APT experiments often incorporate the detection of molecular ions emitted from the specimen, in particular from covalently or ionically bonded materials. Notably, it has been proposed that neutral molecules can also be emitted during this process. However, this remains a contentious issue. To investigate the validity of this hypothesis, a careful review of the literature is combined with the development of new methods to treat experimental APT data, the modeling of ion trajectories, and the application of density-functional theory simulations to derive molecular ion energetics. It is shown that the direct thermal emission of neutral molecules is extremely unlikely. However, neutrals can still be formed in the course of an APT experiment by dissociation of metastable molecular ions
X-ray study of the electric double layer at the n-hexane/nanocolloidal silica interface
The spatial structure of the transition region between an insulator and an
electrolyte solution was studied with x-ray scattering.The electron density
profile across the n-hexane/silica sol interface (solutions with 5-nm, 7-nm,
and 12-nm colloidal particles) agrees with the theory of the electrical double
layer and shows separation of positive and negative charges. The interface
consists of three layers, i.e., a compact layer of Na+, a loose monolayer of
nanocolloidal particles as part of a thick diffuse layer, and a low-density
layer sandwiched between them. Its structure is described by a model in which
the potential gradient at the interface reflects the difference in the
potentials of "image forces" between the cationic Na+ and anionic nanoparticles
and the specific adsorption of surface charge. The density of water in the
large electric field (1-10 GV/m) of the transition region and the layering of
silica in the diffuse layer is discussed.Comment: 9 pages, 9 figure
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