3,264 research outputs found
Half Semimetallic Antiferromagnetism in the SrCrTO System, T=Os, Ru
Double perovskite SrCrOsO is (or is very close to) a realization of a
spin-asymmetric semimetallic compensated ferrimagnet, according to first
principles calculations. This type of near-half metallic antiferromagnet is an
unusual occurrence, and more so in this compound because the zero gap is
accidental rather than being symmetry determined. The large spin-orbit coupling
(SOC) of osmium upsets the spin balance (no net spin moment without SOC): it
reduces the Os spin moment by 0.27 and induces an Os orbital moment of
0.17 in the opposite direction. The effects combine (with small oxygen
contributions) to give a net total moment of 0.54 per cell in \scoo,
reflecting a large impact of SOC in this compound. This value is in moderately
good agreement with the measured saturation moment of 0.75 . The value
of the net moment on the Os ion obtained from neutron diffraction (0.73
at low temperature) differs from the calculated value (1.14 ). Rather
surprisingly, in isovalent SrCrRuO the smaller SOC-induced spin changes
and orbital moments (mostly on Ru) almost exactly cancel. This makes
SrCrRuO a "half (semi)metallic antiferromagnet" (practically vanishing
net total moment) even when SOC is included, with the metallic channel being a
small-band-overlap semimetal. Fixed spin moment (FSM) calculations are
presented for each compound, illustrating how they provide different
information than in the case of a nonmagnetic material. These FSM results
indicate that the Cr moment is an order of magnitude stiffer against
longitudinal fluctuations than is the Os moment.Comment: 6 page
Crystal Symmetry, Electron-Phonon Coupling, and Superconducting Tendencies in LiPdB and LiPtB
After theoretical determination of the internal structural coordinates in
LiPdB, we calculate and analyze its electronic structure and obtain the
frequencies of the two phonons (40.6 meV for nearly pure Li mode, 13.0
meV for the strongly mixed Pd-Li mode). Pd can be ascribed a
configuration, but strong 4d character remains up to the Fermi level. Small
regions of flat bands occur at -70 meV at both the and X points.
Comparison of the Fermi level density of states to the linear specific heat
coefficient gives a dynamic mass enhancement of = 0.75. Rough Fermi
surface averages of the deformation potentials of individual Pd and Li
displacements are obtained. While is small, ~ 1.15 eV/\AA
is sizable, and a plausible case exists for its superconductivity at 8 K being
driven primarily by coupling to Pd vibrations. The larger d bandwidth in
LiPtB leads to important differences in the bands near the Fermi
surface. The effect on the band structure of spin-orbit coupling plus lack of
inversion is striking, and is much larger in the Pt compound.Comment: 8 pages and 8embedded figures, to be appeared in PR
Half metallic digital ferromagnetic heterostructure composed of a -doped layer of Mn in Si
We propose and investigate the properties of a digital ferromagnetic
heterostructure (DFH) consisting of a -doped layer of Mn in Si, using
\textit{ab initio} electronic-structure methods. We find that (i) ferromagnetic
order of the Mn layer is energetically favorable relative to antiferromagnetic,
and (ii) the heterostructure is a two-dimensional half metallic system. The
metallic behavior is contributed by three majority-spin bands originating from
hybridized Mn- and nearest-neighbor Si- states, and the corresponding
carriers are responsible for the ferromagnetic order in the Mn layer. The
minority-spin channel has a calculated semiconducting gap of 0.25 eV. Analysis
of the total and partial densities of states, band structure, Fermi surfaces
and associated charge density reveals the marked two-dimensional nature of the
half metallicity. The band lineup is found to be favorable for retaining the
half metal character to near the Curie temperature (). Being Si based
and possibly having a high as suggested by an experiment on dilutely
doped Mn in Si, the heterostructure may be of special interest for integration
into mature Si technologies for spintronic applications.Comment: 4 pages, 4 figures, Revised version, to appear in Phys. Rev. Let
NaCoO in the x -> 0 Regime: Coupling of Structure and Correlation effects
The study of the strength of correlations in NaCoO is extended to the
x=0 end of the phase diagram where Mott insulating behavior has been widely
anticipated. Inclusion of correlation as modeled by the LDA+U approach leads to
a Mott transition in the subband if U is no less than U=2.5 eV. Thus
U smaller than U is required to model the metallic, nonmagnetic CoO
compound reported by Tarascon and coworkers. The orbital-selective Mott
transition of the state, which is essentially degenerate with the
states, occurs because of the slightly wider bandwidth of the
bands. The metal-insulator transition is found to be strongly coupled to the
Co-O bond length, due to associated changes in the bandwidth, but the
largest effects occur only at a reduced oxygen height that lies below the
equilibrium position.Comment: 8 pages with 9 embedded figure
Effect of Local Electron-Electron Correlation in Hydrogen-like Impurities in Ge
We have studied the electronic and local magnetic structure of the hydrogen
interstitial impurity at the tetrahedral site in diamond-structure Ge, using an
empirical tight binding + dynamical mean field theory approach because within
the local density approximation (LDA) Ge has no gap. We first establish that
within LDA the 1s spectral density bifurcates due to entanglement with the four
neighboring sp3 antibonding orbitals, providing an unanticipated richness of
behavior in determining under what conditions a local moment hyperdeep donor or
Anderson impurity will result, or on the other hand a gap state might appear.
Using a supercell approach, we show that the spectrum, the occupation, and the
local moment of the impurity state displays a strong dependence on the strength
of the local on-site Coulomb interaction U, the H-Ge hopping amplitude, the
depth of the bare 1s energy level epsilon_H, and we address to some extent the
impurity concentration dependence. In the isolated impurity, strong interaction
regime a local moment emerges over most of the parameter ranges indicating
magnetic activity, and spectral density structure very near (or in) the gap
suggests possible electrical activity in this regime.Comment: 9 pages, 5 figure
Orbital-quenching-induced magnetism in Ba_2NaOsO_6
The double perovskite \bnoo with heptavalent Os () is observed to remain
in the ideal cubic structure ({\it i.e.} without orbital ordering) despite
single occupation of the orbitals, even in the ferromagnetically
ordered phase below 6.8 K. Analysis based on the {\it ab initio} dispersion
expressed in terms of an Os -based Wannier function picture, spin-orbit
coupling, Hund's coupling, and strong Coulomb repulsion shows that the magnetic
OsO cluster is near a moment-less condition due to spin and orbital
compensation. Quenching (hybridization) then drives the emergence of the small
moment. This compensation, unprecedented in transition metals, arises in a
unified picture that accounts for the observed Mott insulating behavior.Comment: in press at Europhysics Letter
Vibrational Modes in LiBC: Theory Compared with Experiment
The search for other superconductors in the MgB2 class currently is focussed
on Li{1-x}BC, which when hole-doped (concentration x) should be a metal with
the potential to be a better superconductor than MgB2. Here we present the
calculated phonon spectrum of the parent semiconductor LiBC. The calculated
Raman-active modes are in excellent agreement with a recent observation, and
comparison of calculated IR-active modes with a recent report provides a
prediction of the LO--TO splitting for these four modes, which is small for the
B-C bond stretching mode at ~1200 cm^{-1}, but large for clearly resolved modes
at 540 cm^{-1} and 620 cm^{-1}.Comment: 4 pages, two embedded figures. Physica B (in press
Competing Phases, Strong Electron-Phonon Interaction and Superconductivity in Elemental Calcium under High Pressure
The observed "simple cubic" (sc) phase of elemental Ca at room temperature in
the 32-109 GPa range is, from linear response calculations, dynamically
unstable. By comparing first principle calculations of the enthalpy for five
sc-related (non-close-packed) structures, we find that all five structures
compete energetically at room temperature in the 40-90 GPa range, and three do
so in the 100-130 GPa range. Some competing structures below 90 GPa are
dynamically stable, i.e., no imaginary frequency, suggesting that these
sc-derived short-range-order local structures exist locally and can account for
the observed (average) "sc" diffraction pattern. In the dynamically stable
phases below 90 GPa, some low frequency phonon modes are present, contributing
to strong electron-phonon (EP) coupling as well as arising from the strong
coupling. Linear response calculations for two of the structures over 120 GPa
lead to critical temperatures in the 20-25 K range as is observed, and do so
without unusually soft modes.Comment: 8 pages, 6 figures, 1 table, accepted for publication in Phys. Rev.
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