156 research outputs found
Comparison of the Electronic Structures of Two Non-cuprate Layered Transition Metal Oxide Superconductors
Comparison is made of the electronic structure of the little-studied layered
transition metal oxide LiNbO with that of NaCoO, which has
attracted tremendous interest since superconductivity was discovered in its
hydrate. Although the active transition metal states are quite different
due to different crystal fields and band filling, both systems show a strong
change of electronic structure with changes in the distance between the
transition metal ion layer and the oxygen layers. The niobate is unusual in
having a large second-neighbor hopping amplitude, and a nearest neighbor
hopping amplitude that is sensitive to the Nb-O separation. LiNbO also
presents the attractive simplicity of a single band triangular lattice system
with variable carrier concentration that is superconducting.Comment: 5 pages, 3 embedded figures (Proceedings in third Hiroshima
international workshop
Bulk experimental evidence of half-metallic ferromagnetism in doped manganites
We report precise measurements and quantitative data analysis on the
low-temperature resistivity of several ferromagnetic manganite films. We
clearly show that there exists a T^{4.5} term in low-temperature resistivity,
and that this term is in quantitative agreement with the quantum theory of
two-magnon scattering for half metallic ferromagnets. Our present results
provide the first bulk experimental evidence of half-metallic ferromagnetism in
doped manganites.Comment: 4 pages, 4 figure
Origin of Strong Coupling in Lithium under Pressure
In an attempt to provide a clearer understanding of the impressive increase
in T_c under pressure in elemental Li, linear response calculation of the
phonon dispersion curves, electron-phonon matrix elements, phonon linewidths
and mode lambda's have been carried out on a finer mesh (24^3 in the Brillouin
zone) than done previously, for the volume corresponding to 20 GPa pressure.
The result illustrates the great need for a fine mesh (even finer than this)
for converged results of lambda and the spectral function alpha^2 F. Although
the initial pressure-induced transverse T_1 phonon instability (in harmonic
approximation) near the symmetry point K has dominated attention, the current
results show that the high value of T_c gets strong contributions from
elsewhere in the zone, particularly from the longitudinal mode along (100).Comment: Proceedings for M2
Electronic structure study of double perovskites FeReO (A=Ba,Sr,Ca) and SrMoO (M=Cr,Mn,Fe,Co) by LSDA and LSDA+U
We have implemented a systematic LSDA and LSDA+U study of the double
perovskites FeReO (A=Ba,Sr,Ca) and SrMoO
(M=Cr,Mn,Fe,Co) for understanding of their intriguing electronic and magnetic
properties. The results suggest a ferrimagnetic (FiM) and half-metallic (HM)
state of FeReO (A=Ba,Sr) due to a pdd- coupling between the
down-spin Re/Fe orbitals via the intermediate O
ones, also a very similar FiM and HM state of SrFeMoO.
In contrast, a decreasing Fe component at Fermi level () in the
distorted CaFeReO partly accounts for its nonmetallic behavior,
while a finite - coupling between the down-spin
Re/Fe orbitals being present at serves to
stabilize its FiM state. For SrCrMoO compared with
SrFeMoO, the coupling between the down-spin Mo/Cr
orbitals decreases as a noticeable shift up of the Cr 3d
levels, which is likely responsible for the decreasing value and weak
conductivity. Moreover, the calculated level distributions indicate a
Mn(Co)/Mo ionic state in SrMnMoO
(SrCoMoO), in terms of which their antiferromagnetic insulating
ground state can be interpreted. While orbital population analyses show that
owing to strong intrinsic pd covalence effects, SrMoO
(M=Cr,Mn,Fe,Co) have nearly the same valence state combinations, as accounts
for the similar M-independent spectral features observed in them.Comment: 21 pages, 3 figures. to be published in Phys. Rev. B on 15th Se
Density Functional Theory of Magnetic Systems Revisited
The Hohenberg-Kohn theorem of density functional theory (DFT) for the case of
electrons interacting with an external magnetic field (that couples to spin
only) is examined in more detail than previously. A unexpected generalization
is obtained: in certain cases (which include half metallic ferromagnets and
magnetic insulators) the ground state, and hence the spin density matrix, is
invariant for some non-zero range of a shift in uniform magnetic field. In such
cases the ground state energy is not a functional of the spin density matrix
alone. The energy gap in an insulator or a half metal is shown to be a ground
state property of the N-electron system in magnetic DFT.Comment: Four pages, one figure. Submitted for publication, April 13, 2000
Revised, Sept 27, 200
On the possibility of superconductivity in PrBa2Cu3O7
Recent reports about observations of superconductivity in PrBa2Cu3O7 raise a
number of questions: (i) of various theories striving to explain the Tc
suppression in PrxY{1-x}Ba2Cu3O7, are there any compatible with possible
superconductivity in stoichiometric PrBa2Cu3O7? (ii) if this superconductivity
is not an experimental artifact, are the superconducting carriers (holes) of
the same character as in the other high-Tc cuprates, or do they represent
another electronic subsystem? (iii) is the underlying mechanism the same as in
other high-Tc superconductors? I present an answer to the first two questions,
while leaving the last one open.Comment: 4 pages 4 eps fig
Six low-strain zinc-blende half metals: An ab initio investigation
A class of spintronic materials, the zinc-blende (ZB) half metals, has recently been synthesized in thin-film form. We apply all-electron and pseudopotential ab initio methods to investigate the electronic and structural properties of ZB Mn and Cr pnictides and carbides, and find six compounds to be half metallic at or near their respective equilibrium lattice constants, making them excellent candidates for growth at low strain. Based on these findings, we further propose substrates on which the growth may be accomplished with minimum strain. Our findings are supported by the recent successful synthesis of ZB CrAs on GaAs and ZB CrSb on GaSb, where our predicted equilibrium lattice constants are within 0.5% of the lattice constants of the substrates on which the growth was accomplished. We confirm previous theoretical results for ZB MnAs, but find ZB MnSb to be half metallic at its equilibrium lattice constant, whereas previous work has found it to be only nearly so. We report here two low-strain half metallic ZB compounds, CrP and MnC, and suggest appropriate substrates for each. Unlike the other five compounds, we predict ZB MnC to become/remain half metallic with compression rather than expansion, and to exhibit metallicity in the minority-rather than majority-spin channel. These fundamentally different properties of MnC can be connected to substantially greater p-d hybridization and d-d overlap, and correspondingly larger bonding-antibonding splitting and smaller exchange splitting. We examine the relative stability of each of the six ZB compounds against NiAs and MnP structures, and find stabilities for the compounds not yet grown comparable to those already grown
Phase diagrams of in Double Exchange Model with added antiferromagnetic and Jahn-Teller interaction
The phase diagram of the multivalent manganites , in
space of temperature and doping , is a challenge for the theoretical
physics. It is an important test for the model used to study these compounds
and the method of calculation. To obtain theoretically this diagram for
, we consider the two-band Double Exchange Model for manganites with
added Jahn-Teller coupling and antiferromagnetic Heisenberg term. In order to
calculate Curie and N\'{e}el temperatures we derive an effective Heisenberg
model for a vector which describes the local orientation of the total
magnetization of the system. The exchange constants of this model are different
for different space directions and depend on the density of electrons,
antiferromagnetic constants and the Jahn-Teller energy. To reproduce the well
known phase transitions from A-type antiferromagnetism to ferromagnetism at low
and C-type antiferromagnetism to G-type antiferromagnetism at large , we
argue that the antiferromagnetic exchange constants should depend on the
lattice direction. We show that ferromagnetic to A-type antiferromagnetic
transition results from the Jahn-Teller distortion. Accounting adequately for
the magnon-magnon interaction, Curie and N\'{e}el temperatures are calculated.
The results are in very good agreement with the experiment and provide values
for the model parameters, which best describe the behavior of the critical
temperature for .Comment: 13 pages, 5 figure
Spin-polarized ballistic transport in a thin superlattice of zinc blende half-metallic compounds
We examine theoretically ballistic conduction in thin layers of zinc blende half metals, considering as an example a superlattice consisting of monolayers of GaAs and MnAs, a bilayer of CrAs, and a bilayer of GaAs. By artificially separating bilayers, we show that surface states thwart half metallicity. However, capping the metal-As bilayers restores half metallicity, and ballistic conduction of electrons within ∼0.3 eV of the Fermi level will give nearly 100% spin-polarized transmission in the direction of the superlattice. Recent developments suggest atomic layer epitaxy can be used to produce such thin layers for spintronic applications. ©2005 The American Physical Society
Magnetic and electronic structures of superconducting RuSrGdCuO
The coexistence of ferromagnetism and superconductivity in
RuSrGdCuO was reported both from experiments (by Tallon et. al.)
and first-principles calculations (by Pickett et. al.). Here we report that our
first-principles full-potential linearized augmented plane wave (FLAPW)
calculations, employing the precise crystal structure with structural
distortions (i.e., RuO rotations) determined by neutron diffraction,
demonstrate that antiferromagnetic ordering of the Ru moments is energetically
favored over the previously proposed ferromagnetic ordering. Our results are
consistent with recently performed magnetic neutron diffraction experiments
(Lynn et. al). Ru states, which are responsible for the magnetism,
have only a very small interaction with Cu states, which results in a
small exchange splitting of these states. The Fermi surface, characterized by
strongly hybridized orbitals, has nesting features similar to those
in the two-dimensional high cuprate superconductors.Comment: 6 pages,6 figures, accepted for publication in Phys. Rev.
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