293 research outputs found
Ab initio investigation of VOSeO3, a spin gap system with coupled spin dimers
Motivated by an early experimental study of VOSeO3, which suggested that it
is a quasi-2D system of weakly coupled spin dimers with a small spin gap, we
have investigated the electronic structure of this material via
density-functional calculations. These ab initio results indicate that the
system is better thought of as an alternating spin-1/2 chain with moderate
interchain interactions, an analog of (VO)2P2O7. The potential interest of this
system for studies in high magnetic field given the presumably small value of
the spin gap is emphasized.Comment: 4 pages, 5 figure
Valence band excitations in V_2O_5
We present a joint theoretical and experimental investigation of the
electronic and optical properties of vanadium pentoxide. Electron energy-loss
spectroscopy in transmission was employed to measure the momentum-dependent
loss function. This in turn was used to derive the optical conductivity, which
is compared to the results of band structure calculations. A good qualitative
and quantitative agreement between the theoretical and the experimental optical
conductivity was observed. The experimentally observed anisotropy of the
optical properties of V_2O_5 could be understood in the light of an analysis of
the theoretical data involving the decomposition of the calculated optical
conductivity into contributions from transitions into selected energy regions
of the conduction band. In addition, based upon a tight binding fit to the band
structure, values are given for the effective V3d_xy-O2p hopping terms and are
compared to the corresponding values for alpha'-NaV_2O_5.Comment: 6 pages (revtex),6 figures (jpg
Bonding in MgSi and AlMgSi Compounds Relevant to AlMgSi Alloys
The bonding and stability of MgSi and AlMgSi compounds relevant to AlMgSi
alloys is investigated with the use of (L)APW+(lo) DFT calculations. We show
that the and phases found in the precipitation sequence are
characterised by the presence of covalent bonds between Si-Si nearest neighbour
pairs and covalent/ionic bonds between Mg-Si nearest neighbour pairs. We then
investigate the stability of two recently discovered precipitate phases, U1 and
U2, both containing Al in addition to Mg and Si. We show that both phases are
characterised by tightly bound Al-Si networks, made possible by a transfer of
charge from the Mg atoms.Comment: 11 pages, 30 figures, submitted to Phys. Rev.
Electronic structure, phase stability and chemical bonding in ThAl and ThAlH
We present the results of theoretical investigation on the electronic
structure, bonding nature and ground state properties of ThAl and
ThAlH using generalized-gradient-corrected first-principles
full-potential density-functional calculations. ThAlH has been reported
to violate the "2 \AA rule" of H-H separation in hydrides. From our total
energy as well as force-minimization calculations, we found a shortest H-H
separation of 1.95 {\AA} in accordance with recent high resolution powder
neutron diffraction experiments. When the ThAl matrix is hydrogenated, the
volume expansion is highly anisotropic, which is quite opposite to other
hydrides having the same crystal structure. The bonding nature of these
materials are analyzed from the density of states, crystal-orbital Hamiltonian
population and valence-charge-density analyses. Our calculation predicts
different nature of bonding for the H atoms along and . The strongest
bonding in ThAlH is between Th and H along which form dumb-bell
shaped H-Th-H subunits. Due to this strong covalent interaction there is very
small amount of electrons present between H atoms along which makes
repulsive interaction between the H atoms smaller and this is the precise
reason why the 2 {\AA} rule is violated. The large difference in the
interatomic distances between the interstitial region where one can accommodate
H in the and planes along with the strong covalent interaction
between Th and H are the main reasons for highly anisotropic volume expansion
on hydrogenation of ThAl.Comment: 14 pages, 9 figure
Onset of magnetism in B2 transition metals aluminides
Ab initio calculation results for the electronic structure of disordered bcc
Fe(x)Al(1-x) (0.4<x<0.75), Co(x)Al(1-x) and Ni(x)Al(1-x) (x=0.4; 0.5; 0.6)
alloys near the 1:1 stoichiometry, as well as of the ordered B2 (FeAl, CoAl,
NiAl) phases with point defects are presented. The calculations were performed
using the coherent potential approximation within the Korringa-Kohn-Rostoker
method (KKR-CPA) for the disordered case and the tight-binding linear
muffin-tin orbital (TB-LMTO) method for the intermetallic compounds. We studied
in particular the onset of magnetism in Fe-Al and Co-Al systems as a function
of the defect structure. We found the appearance of large local magnetic
moments associated with the transition metal (TM) antisite defect in FeAl and
CoAl compounds, in agreement with the experimental findings. Moreover, we found
that any vacancies on both sublattices enhance the magnetic moments via
reducing the charge transfer to a TM atom. Disordered Fe-Al alloys are
ferromagnetically ordered for the whole range of composition studied, whereas
Co-Al becomes magnetic only for Co concentration >0.5.Comment: 11 pages with 9 embedded postscript figures, to be published in
Phys.Rev.
Pressure-dependence of electron-phonon coupling and the superconducting phase in hcp Fe - a linear response study
A recent experiment by Shimizu et al. has provided evidence of a
superconducting phase in hcp Fe under pressure. To study the
pressure-dependence of this superconducting phase we have calculated the phonon
frequencies and the electron-phonon coupling in hcp Fe as a function of the
lattice parameter, using the linear response (LR) scheme and the full potential
linear muffin-tin orbital (FP-LMTO) method. Calculated phonon spectra and the
Eliashberg functions indicate that conventional s-wave
electron-phonon coupling can definitely account for the appearance of the
superconducting phase in hcp Fe. However, the observed change in the transition
temperature with increasing pressure is far too rapid compared with the
calculated results. For comparison with the linear response results, we have
computed the electron-phonon coupling also by using the rigid muffin-tin (RMT)
approximation. From both the LR and the RMT results it appears that
electron-phonon interaction alone cannot explain the small range of volume over
which superconductivity is observed. It is shown that
ferromagnetic/antiferromagnetic spin fluctuations as well as scattering from
magnetic impurities (spin-ordered clusters) can account for the observed values
of the transition temperatures but cannot substantially improve the agreeemnt
between the calculated and observed presure/volume range of the superconducting
phase. A simplified treatment of p-wave pairing leads to extremely small ( K) transition temperatures. Thus our calculations seem to rule out
both - and - wave superconductivity in hcp Fe.Comment: 12 pages, submitted to PR
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Morpho-molecular ex vivo detection and grading of non-muscle-invasive bladder cancer using forward imaging probe based multimodal optical coherence tomography and Raman spectroscopy
Non-muscle-invasive bladder cancer affects millions of people worldwide, resulting in significant discomfort to the patient and potential death. Today, cystoscopy is the gold standard for bladder cancer assessment, using white light endoscopy to detect tumor suspected lesion areas, followed by resection of these areas and subsequent histopathological evaluation. Not only does the pathological examination take days, but due to the invasive nature, the performed biopsy can result in significant harm to the patient. Nowadays, optical modalities, such as optical coherence tomography (OCT) and Raman spectroscopy (RS), have proven to detect cancer in real time and can provide more detailed clinical information of a lesion, e.g. its penetration depth (stage) and the differentiation of the cells (grade). In this paper, we present an ex vivo study performed with a combined piezoelectric tube-based OCT-probe and fiber optic RS-probe imaging system that allows large field-of-view imaging of bladder biopsies, using both modalities and co-registered visualization, detection and grading of cancerous bladder lesions. In the present study, 119 examined biopsies were characterized, showing that fiber-optic based OCT provides a sensitivity of 78% and a specificity of 69% for the detection of non-muscle-invasive bladder cancer, while RS, on the other hand, provides a sensitivity of 81% and a specificity of 61% for the grading of low- and high-grade tissues. Moreover, the study shows that a piezoelectric tube-based OCT probe can have significant endurance, suitable for future long-lasting in vivo applications. These results also indicate that combined OCT and RS fiber probe-based characterization offers an exciting possibility for label-free and morpho-chemical optical biopsies for bladder cancer diagnostics. © 2020 The Royal Society of Chemistry
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
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