95 research outputs found
Electronic structure, magnetism and superconductivity of MgCNi
The electronic structure of the newly discovered superconducting perovskite
MgCNi is calculated using the LMTO and KKR methods. The states near the
Fermi energy are found to be dominated by Ni-d. The Stoner factor is low while
the electron-phonon coupling constant is estimated to be about 0.7, which
suggests that the material is a conventional type of superconductor where T
is not affected by magnetic interactions. However, the proximity of the Fermi
energy to a large peak in the density of states in conjunction with the
reported non-stoichiometry of the compound, has consequences for the stability
of the results.Comment: 3 pages, 4 figure
First-principles study of stability and vibrational properties of tetragonal PbTiO_3
A first-principles study of the vibrational modes of PbTiO_3 in the
ferroelectric tetragonal phase has been performed at all the main symmetry
points of the Brillouin zone (BZ). The calculations use the local-density
approximation and ultrasoft pseudopotentials with a plane-wave basis, and
reproduce well the available experimental information on the modes at the Gamma
point, including the LO-TO splittings. The work was motivated in part by a
previously reported transition to an orthorhombic phase at low temperatures
[(J. Kobayashi, Y. Uesu, and Y. Sakemi, Phys. Rev. B {\bf 28}, 3866 (1983)]. We
show that a linear coupling of orthorhombic strain to one of the modes at Gamma
plays a role in the discussion of the possibility of this phase transition.
However, no mechanical instabilities (soft modes) are found, either at Gamma or
at any of the other high-symmetry points of the BZ.Comment: 8 pages, two-column style with 3 postscript figures embedded. Uses
REVTEX and epsf macros. Also available at
http://www.physics.rutgers.edu/~dhv/preprints/index.html#ag_pbt
Structural, Electronic, and Magnetic Properties of MnO
We calculate the structural, electronic, and magnetic properties of MnO from
first principles, using the full-potential linearized augmented planewave
method, with both local-density and generalized-gradient approximations to
exchange and correlation. We find the ground state to be of rhombohedrally
distorted B1 structure with compression along the [111] direction,
antiferromagnetic with type-II ordering, and insulating, consistent with
experiment. We show that the distortion can be understood in terms of a
Heisenberg model with distance dependent nearest-neighbor and
next-nearest-neighbor couplings determined from first principles. Finally, we
show that magnetic ordering can induce significant charge anisotropy, and give
predictions for electric field gradients in the ground-state rhombohedrally
distorted structure.Comment: Submitted to Physical Review B. Replaced: regenerated figures to
resolve font problems in automatically generated pd
Ab-initio study of BaTiO3 surfaces
We have carried out first-principles total-energy calculations of (001)
surfaces of the tetragonal and cubic phases of BaTiO3. Both BaO-terminated
(type I) and TiO2-terminated (type II) surfaces are considered, and the atomic
configurations have been fully relaxed. We found no deep-gap surface states for
any of the surfaces, in agreement with previous theoretical studies. However,
the gap is reduced for the type-II surface, especially in the cubic phase. The
surface relaxation energies are found to be substantial, i.e., many times
larger than the bulk ferroelectric well depth. Nevertheless, the influence of
the surface upon the ferroelectric order parameter is modest; we find only a
small enhancement of the ferroelectricity near the surface.Comment: 8 pages, two-column style with 4 postscript figures embedded. Uses
REVTEX and epsf macros. Also available at
http://www.physics.rutgers.edu/~dhv/preprints/index.html#pad_sur
Influence of uniaxial tensile stress on the mechanical and piezoelectric properties of short-period ferroelectric superlattice
Tetragonal ferroelectric/ferroelectric BaTiO3/PbTiO3 superlattice under
uniaxial tensile stress along the c axis is investigated from first principles.
We show that the calculated ideal tensile strength is 6.85 GPa and that the
superlattice under the loading of uniaxial tensile stress becomes soft along
the nonpolar axes. We also find that the appropriately applied uniaxial tensile
stress can significantly enhance the piezoelectricity for the superlattice,
with piezoelectric coefficient d33 increasing from the ground state value by a
factor of about 8, reaching 678.42 pC/N. The underlying mechanism for the
enhancement of piezoelectricity is discussed
Electronic properties of metal induced gap states at insulator/metal interfaces -- dependence on the alkali halide and the possibility of excitonic mechanism of superconductivity
Motivated from the experimental observation of metal induced gap states
(MIGS) at insulator/metal interfaces by Kiguchi {\it et al.} [Phys. Rev. Lett.
{\bf 90}, 196803 (2003)], we have theoretically investigated the electronic
properties of MIGS at interfaces between various alkali halides and a metal
represented by a jellium with the first-principles density functional method.
We have found that, on top of the usual evanescent state, MIGS generally have a
long tail on halogen sites with a -like character, whose penetration depth
() is as large as half the lattice constant of bulk alkali halides.
This implies that , while little dependent on the carrier density in
the jellium, is dominated by the lattice constant (hence by energy gap) of the
alkali halide, where . We also propose a possibility of the MIGS working favorably for the
exciton-mediated superconductivity.Comment: 7 pages, 9 figure
Phase transitions in BaTiO from first principles
We develop a first-principles scheme to study ferroelectric phase transitions
for perovskite compounds. We obtain an effective Hamiltonian which is fully
specified by first-principles ultra-soft pseudopotential calculations. This
approach is applied to BaTiO, and the resulting Hamiltonian is studied
using Monte Carlo simulations. The calculated phase sequence, transition
temperatures, latent heats, and spontaneous polarizations are all in good
agreement with experiment. The order-disorder vs.\ displacive character of the
transitions and the roles played by different interactions are discussed.Comment: 13 page
Schwinger boson theory of anisotropic ferromagnetic ultrathin films
Ferromagnetic thin films with magnetic single-ion anisotropies are studied
within the framework of Schwinger bosonization of a quantum Heisenberg model.
Two alternative bosonizations are discussed. We show that qualitatively correct
results are obtained even at the mean-field level of the theory, similar to
Schwinger boson results for other magnetic systems. In particular, the
Mermin-Wagner theorem is satisfied: a spontaneous magnetization at finite
temperatures is not found if the ground state of the anisotropic system
exhibits a continuous degeneracy. We calculate the magnetization and effective
anisotropies as functions of exchange interaction, magnetic anisotropies,
external magnetic field, and temperature for arbitrary values of the spin
quantum number. Magnetic reorientation transitions and effective anisotropies
are discussed. The results obtained by Schwinger boson mean-field theory are
compared with the many-body Green's function technique.Comment: 14 pages, including 7 EPS figures, minor changes, final version as
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