238 research outputs found
Kitaev interactions between j=1/2 moments in honeycomb Na2IrO3 are large and ferromagnetic: insights from ab initio quantum chemistry calculations
NaIrO, a honeycomb 5 oxide, has been recently identified as a
potential realization of the Kitaev spin lattice. The basic feature of this
spin model is that for each of the three metal-metal links emerging out of a
metal site, the Kitaev interaction connects only spin components perpendicular
to the plaquette defined by the magnetic ions and two bridging ligands. The
fact that reciprocally orthogonal spin components are coupled along the three
different links leads to strong frustration effects and nontrivial physics.
While the experiments indicate zigzag antiferromagnetic order in NaIrO,
the signs and relative strengths of the Kitaev and Heisenberg interactions are
still under debate. Herein we report results of ab initio many-body electronic
structure calculations and establish that the nearest-neighbor exchange is
strongly anisotropic with a dominant ferromagnetic Kitaev part, whereas the
Heisenberg contribution is significantly weaker and antiferromagnetic. The
calculations further reveal a strong sensitivity to tiny structural details
such as the bond angles. In addition to the large spin-orbit interactions, this
strong dependence on distortions of the IrO plaquettes singles out the
honeycomb 5 oxides as a new playground for the realization of
unconventional magnetic ground states and excitations in extended systems.Comment: 13 pages, 2 tables, 3 figures, accepted in NJ
Covalent bonding and the nature of band gaps in some half-Heusler compounds
Half-Heusler compounds \textit{XYZ}, also called semi-Heusler compounds,
crystallize in the MgAgAs structure, in the space group . We report a
systematic examination of band gaps and the nature (covalent or ionic) of
bonding in semiconducting 8- and 18- electron half-Heusler compounds through
first-principles density functional calculations. We find the most appropriate
description of these compounds from the viewpoint of electronic structures is
one of a \textit{YZ} zinc blende lattice stuffed by the \textit{X} ion. Simple
valence rules are obeyed for bonding in the 8-electron compound. For example,
LiMgN can be written Li + (MgN), and (MgN), which is isoelectronic
with (SiSi), forms a zinc blende lattice. The 18-electron compounds can
similarly be considered as obeying valence rules. A semiconductor such as
TiCoSb can be written Ti + (CoSb); the latter unit is
isoelectronic and isostructural with zinc-blende GaSb. For both the 8- and
18-electron compounds, when \textit{X} is fixed as some electropositive cation,
the computed band gap varies approximately as the difference in Pauling
electronegativities of \textit{Y} and \textit{Z}. What is particularly exciting
is that this simple idea of a covalently bonded \textit{YZ} lattice can also be
extended to the very important \textit{magnetic} half-Heusler phases; we
describe these as valence compounds \textit{ie.} possessing a band gap at the
Fermi energy albeit only in one spin direction. The \textit{local} moment in
these magnetic compounds resides on the \textit{X} site.Comment: 18 pages and 14 figures (many in color
Tunable Multifunctional Topological Insulators in Ternary Heusler Compounds
Recently the Quantum Spin Hall effect (QSH) was theoretically predicted and
experimentally realized in a quantum wells based on binary semiconductor
HgTe[1-3]. QSH state and topological insulators are the new states of quantum
matter interesting both for fundamental condensed matter physics and material
science[1-11]. Many of Heusler compounds with C1b structure are ternary
semiconductors which are structurally and electronically related to the binary
semiconductors. The diversity of Heusler materials opens wide possibilities for
tuning the band gap and setting the desired band inversion by choosing
compounds with appropriate hybridization strength (by lattice parameter) and
the magnitude of spin-orbit coupling (by the atomic charge). Based on the
first-principle calculations we demonstrate that around fifty Heusler compounds
show the band inversion similar to HgTe. The topological state in these
zero-gap semiconductors can be created by applying strain or by designing an
appropriate quantum well structure, similar to the case of HgTe. Many of these
ternary zero-gap semiconductors (LnAuPb, LnPdBi, LnPtSb and LnPtBi) contain the
rare earth element Ln which can realize additional properties ranging from
superconductivity (e. g. LaPtBi[12]) to magnetism (e. g. GdPtBi[13]) and
heavy-fermion behavior (e. g. YbPtBi[14]). These properties can open new
research directions in realizing the quantized anomalous Hall effect and
topological superconductors.Comment: 20 pages, 5 figure
Geometric, electronic, and magnetic structure of CoFeSi: Curie temperature and magnetic moment measurements and calculations
In this work a simple concept was used for a systematic search for new
materials with high spin polarization. It is based on two semi-empirical
models. Firstly, the Slater-Pauling rule was used for estimation of the
magnetic moment. This model is well supported by electronic structure
calculations. The second model was found particularly for Co based Heusler
compounds when comparing their magnetic properties. It turned out that these
compounds exhibit seemingly a linear dependence of the Curie temperature as
function of the magnetic moment. Stimulated by these models, CoFeSi was
revisited. The compound was investigated in detail concerning its geometrical
and magnetic structure by means of X-ray diffraction, X-ray absorption and
M\"o\ss bauer spectroscopies as well as high and low temperature magnetometry.
The measurements revealed that it is, currently, the material with the highest
magnetic moment () and Curie-temperature (1100K) in the classes of
Heusler compounds as well as half-metallic ferromagnets. The experimental
findings are supported by detailed electronic structure calculations
Spectral Dependence of Polarized Radiation due to Spatial Correlations
We study the polarization of light emitted by spatially correlated sources.
We show that in general polarization acquires nontrivial spectral dependence
due to spatial correlations. The spectral dependence is found to be absent only
for a special class of sources where the correlation length scales as the
wavelength of light. We further study the cross correlations between two
spatially distinct points that are generated due to propagation. It is found
that such cross correlation leads to sufficiently strong spectral dependence of
polarization which can be measured experimentally.Comment: 5 pages, 4 figure
First principles electronic structure of spinel LiCr2O4: A possible half-metal?
We have employed first-principles electronic structure calculations to
examine the hypothetical (but plausible) oxide spinel, LiCr2O4 with the d^{2.5}
electronic configuration. The cell (cubic) and internal (oxygen position)
structural parameters have been obtained for this compound through structural
relaxation in the first-principles framework. Within the one-electron band
picture, we find that LiCr2O4 is magnetic, and a candidate half-metal. The
electronic structure is substantially different from the closely related and
well known rutile half-metal CrO2. In particular, we find a smaller conduction
band width in the spinel compound, perhaps as a result of the distinct topology
of the spinel crystal structure, and the reduced oxidation state. The magnetism
and half-metallicity of LiCr2O4 has been mapped in the parameter space of its
cubic crystal structure. Comparisons with superconducting LiTi2O4 (d^{0.5}),
heavy-fermion LiV2O4 (d^{1.5}) and charge-ordering LiMn2O4 (d^{3.5}) suggest
the effectiveness of a nearly-rigid band picture involving simple shifts of the
position of E_F in these very different materials. Comparisons are also made
with the electronic structure of ZnV2O4 (d^{2}), a correlated insulator that
undergoes a structural and antiferromagnetic phase transition.Comment: 9 pages, 7 Figures, version as published in PR
A three-dimensional discriminant analysis approach for hyperspectral images
Raman hyperspectral imaging is a powerful technique that provides both chemical and spatial information of a sample matrix being studied. The generated data are composed of three-dimensional (3D) arrays containing the spatial information across the x- and y-axis, and the spectral information in the z-axis. Unfolding procedures are commonly employed to analyze this type of data in a multivariate fashion, where the spatial dimension is reshaped and the spectral data fits into a two-dimensional (2D) structure and, thereafter, common first-order chemometric algorithms are applied to process the data. There are only a few algorithms capable of working with the full 3D array. Herein, we propose new algorithms for 3D discriminant analysis of hyperspectral images based on a three-dimensional principal component analysis linear discriminant analysis (3D-PCA-LDA) and a three-dimensional discriminant analysis quadratic discriminant analysis (3D-PCA-QDA) approach. The analysis was performed in order to discriminate simulated and real-world data, comprising benign controls and ovarian cancer samples based on Raman hyperspectral imaging, in which 3D-PCA-LDA and 3D-PCA-QDA achieved far superior performance than classical algorithms using unfolding procedures (PCA-LDA, PCA-QDA, partial lest squares discriminant analysis [PLS-DA], and support vector machines [SVM]), where the classification accuracies improved from 66% to 83% (simulated data) and from 50% to 100% (real-world dataset) after employing the 3D techniques. 3D-PCA-LDA and 3D-PCA-QDA are new approaches for discriminant analysis of hyperspectral images multisets to provide faster and superior classification performance than traditional techniques
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