1,163 research outputs found
NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations
We present a benchmark of the density functional linear response calculation
of NMR shieldings within the Gauge-Including Projector-Augmented-Wave method
against all-electron Augmented-Plane-Wavelocal-orbital and uncontracted
Gaussian basis set results for NMR shieldings in molecular and solid state
systems. In general, excellent agreement between the aforementioned methods is
obtained. Scalar relativistic effects are shown to be quite large for nuclei in
molecules in the deshielded limit. The small component makes up a substantial
part of the relativistic corrections.Comment: 3 figures, supplementary material include
Relative phase stability and lattice dynamics of NaNbO from first-principles calculations
We report total energy calculations for different crystal structures of
NaNbO over a range of unit cell volumes using the all-electron
full-potential (L)APW method. We employed both the local-density approximation
(LDA) and the Wu-Cohen form of the generalized gradient approximation (GGA-WC)
to test the accuracy of these functionals for the description of the complex
structural behavior of NaNbO. We found that LDA not only underestimates the
equilibrium volume of the system but also predicts an incorrect ground state
for this oxide. The GGA-WC functional, on the other hand, significantly
improves the equilibrium volume and provides relative phase stability in better
agreement with experiments. We then use the GGA-WC functional for the
calculation of the phonon dispersion curves of cubic NaNbO to identify the
presence of structural instabilities in the whole Brillouin zone. Finally, we
report comparative calculations of structural instabilities as a function of
volume in NaNbO and KNbO to provide insights for the understanding of
the structural behavior of KNaNbO solid solutions.Comment: Accepted for publication in Physical Review
SECOR observations in the Pacific
Geometric adjustment technique for Pacific SECOR observations based on least squares metho
Effect of dimensionality on the charge-density-wave in few-layers 2H-NbSe
We investigate the charge density wave (CDW) instability in single and double
layers, as well as in the bulk 2H-NbSe. We demonstrate that the density
functional theory correctly describes the metallic CDW state in the bulk
2H-NbSe. We predict that both mono- and bilayer NbSe undergo a CDW
instability. However, while in the bulk the instability occurs at a momentum
, in free-standing layers it
occurs at . Furthermore, while
in the bulk the CDW leads to a metallic state, in a monolayer the ground state
becomes semimetallic, in agreement with recent experimental data. We elucidate
the key role that an enhancement of the electron-phonon matrix element at
plays in forming the CDW ground state.Comment: 4 pages 5 figure
Are the renormalized band widths in TTF-TCNQ of structural or electronic origin? - An angular dependent NEXAFS study
We have performed angle-dependent near-edge x-ray absorption fine structure
measurements in the Auger electron yield mode on the correlated
quasi-one-dimensional organic conductor TTF-TCNQ in order to determine the
orientation of the molecules in the topmost surface layer. We find that the
tilt angles of the molecules with respect to the one-dimensional axis are
essentially the same as in the bulk. Thus we can rule out surface relaxation as
the origin of the renormalized band widths which were inferred from the
analysis of photoemission data within the one-dimensional Hubbard model.
Thereby recent theoretical results are corroborated which invoke long-range
Coulomb repulsion as alternative explanation to understand the spectral
dispersions of TTF-TCNQ quantitatively within an extended Hubbard model.Comment: 6 pages, 5 figure
Systematic investigation of a family of gradient-dependent functionals for solids
Eleven density functionals are compared with regard to their performance for
the lattice constants of solids. We consider standard functionals, such as the
local-density approximation and the Perdew-Burke-Ernzerhof (PBE)
generalized-gradient approximation (GGA), as well as variations of PBE GGA,
such as PBEsol and similar functionals, PBE-type functionals employing a
tighter Lieb-Oxford bound, and combinations thereof. Several of these
variations are proposed here for the first time. On a test set of 60 solids we
perform a system-by-system analysis for selected functionals and a full
statistical analysis for all of them. The impact of restoring the gradient
expansion and of tightening the Lieb-Oxford bound is discussed, and confronted
with previous results obtained from other codes, functionals or test sets. No
functional is uniformly good for all investigated systems, but surprisingly,
and pleasingly, the simplest possible modifications to PBE turn out to have the
most beneficial effect on its performance. The atomization energy of molecules
was also considered and on a testing set of six molecules, we found that the
PBE functional is clearly the best, the others leading to strong overbinding
Theoretical investigation of magnetic order in ReOFeAs, Re = Ce, Pr
Density functional theory (DFT) calculations are carried out on ReOFeAs, Re =
Ce, Pr, the parent compounds of the high-T superconductors
ReOFFeAs, in order to determine the magnetic order of the ground
state. It is found that the magnetic moments on the Fe sites adopt a collinear
antiferromagnetic order, similar to the case of LaOFeAs. Within the generalized
gradient approximation along with Coulomb onsite repulsion (GGA+U), we show
that the Re magnetic moments also adopt an antiferromagnetic order for which,
within the ReO layer, same spin Re sites lie along a zigzag line perpendicular
to the Fe spin stripes. While within GGA the Re 4f band crosses the Fermi
level, upon inclusion of onsite Coulomb interaction the 4f band splits and
moves away from the Fermi level, making ReOFeAs a Mott insulator.Comment: 5 pages, 4 figure
Fcc breathing instability in BaBiO_3 from first principles
We present first-principles density-functional calculations using the local
density approximation to investigate the structural instability of cubic
perovskite BaBiO_3. This material might exhibit charge disproportionation and
some evidence thereof has been linked to the appearance of an additional,
fourth peak in the experimental IR spectrum. However, our results suggest that
the origin of this additional peak can be understood within the picture of a
simple structural instability. While the true instability consists of an
oxygen-octahedra breathing distortion and a small octahedra rotation, we find
that the breathing alone in a fcc-type cell doubling is sufficient to explain
the fourth peak in the IR spectrum. Our results show that the oscillator
strength of this particular mode is of the same order of magnitude as the other
three modes, in agreement with experiment.Comment: submitted to PRB, completely revised version after referee repor
Intrinsic hole localization mechanism in magnetic semiconductors
The interplay between clustering and exchange coupling in magnetic
semiconductors for the prototype (Ga_{1-x},Mn_x)As with manganese
concentrations x of 1/16 and 1/32 in the interesting experimental range is
investigated. For x ~ 6 %, when all possible arrangements of two atoms within a
large supercell are considered, the clustering of Mn atoms at nearest-neighbour
Ga sites is energetically preferred. As shown by spin density analysis, this
minimum energy configuration localizes further one hole and reduces the
effective charge carrier concentration. Also the exchange coupling constant
increases to a value corresponding to lower Mn concentrations with decreasing
inter Mn distance.Comment: Accepted for publication in Journal of Physics: Condensed Matte
Magnetic groundstate and Fermi surface of bcc Eu
Using spin-spiral technique within the full potential linearized
augmented-plane-waves (LAPW) electronic structure method we investigate the
magnon spectrum and N\'eel temperature of bcc Eu. Ground state corresponding to
an incommensurate spin-spiral is obtained in agreement with experiment and
previous calculations. We demonstrate that the magnetic coupling is primarily
through the intra-atomic and exchange and
Ruderman-Kittel-Kasuya-Yosida mechanism. We show that the existence of this
spin-spiral is closely connected to a nesting feature of the Fermi surface
which was not noticed before.Comment: 6 pages 8 figure
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