2,534 research outputs found
All-electron Exact Exchange Treatment of Semiconductors: Effect of Core-valence Interaction on Band-gap and -band Position
Exact exchange (EXX) Kohn-Sham calculations within an all-electron
full-potential method are performed on a range of semiconductors and insulators
(Ge, GaAs, CdS, Si, ZnS, C, BN, Ne, Ar, Kr and Xe). We find that the band-gaps
are not as close to experiment as those obtained from previous pseudopotential
EXX calculations. Full-potential band-gaps are also not significantly better
for semiconductors than for insulators, as had been found for
pseudopotentials. The locations of -band states, determined using the
full-potential EXX method, are in excellent agreement with experiment,
irrespective of whether these states are core, semi-core or valence. We
conclude that the inclusion of the core-valence interaction is necessary for
accurate determination of EXX Kohn-Sham band structures, indicating a possible
deficiency in pseudopotential calculations.Comment: 4 pages 2 fig
Large magnetocrystalline anisotropy in tetragonally distorted Heuslers: a systematic study
With a view to the design of hard magnets without rare earths we explore the
possibility of large magnetocrystalline anisotropy energies in Heusler
compounds that are unstable with respect to a tetragonal distortion. We
consider the Heusler compounds FeYZ with Y = (Ni, Co, Pt), and CoYZ
with Y = (Ni, Fe, Pt) where, in both cases, Z = (Al, Ga, Ge, In, Sn). We find
that for the CoNiZ, CoPtZ, and FePtZ families the cubic phase is
always, at , unstable with respect to a tetragonal distortion, while, in
contrast, for the FeNiZ and FeCoZ families this is the case for only 2
compounds -- FeCoGe and FeCoSn. For all compounds in which a tetragonal
distortion occurs we calculate the MAE finding remarkably large values for the
Pt containing Heuslers, but also large values for a number of the other
compounds (e.g. CoNiGa has an MAE of -2.11~MJ/m). The tendency to a
tetragonal distortion we find to be strongly correlated with a high density of
states at the Fermi level in the cubic phase. As a corollary to this fact we
observe that upon doping compounds for which the cubic structure is stable such
that the Fermi level enters a region of high DOS, a tetragonal distortion is
induced and a correspondingly large value of the MAE is then observed.Comment: 8 pages, 5 figure
Extended skyrmion lattice scattering and long-time memory in the chiral magnet FeCoSi
Small angle neutron scattering measurements on a bulk single crystal of the
doped chiral magnet FeCoSi with =0.3 reveal a pronounced effect
of the magnetic history and cooling rates on the magnetic phase diagram. The
extracted phase diagrams are qualitatively different for zero and field cooling
and reveal a metastable skyrmion lattice phase outside the A-phase for the
latter case. These thermodynamically metastable skyrmion lattice correlations
coexist with the conical phase and can be enhanced by increasing the cooling
rate. They appear in a wide region of the phase diagram at temperatures below
the -phase but also at fields considerably smaller or higher than the fields
required to stabilize the A-phase
Field Dependence of the Superconducting Basal Plane Anisotropy of TmNi2B2C
The superconductor TmNi2B2C possesses a significant four-fold basal plane
anisotropy, leading to a square Vortex Lattice (VL) at intermediate fields.
However, unlike other members of the borocarbide superconductors, the
anisotropy in TmNi2B2C appears to decrease with increasing field, evident by a
reentrance of the square VL phase. We have used Small Angle Neutron Scattering
measurements of the VL to study the field dependence of the anisotropy. Our
results provide a direct, quantitative measurement of the decreasing
anisotropy. We attribute this reduction of the basal plane anisotropy to the
strong Pauli paramagnetic effects observed in TmNi2B2C and the resulting
expansion of vortex cores near Hc2.Comment: 8 pages, 6 figures, 1 tabl
Static and Dynamical Susceptibility of LaO1-xFxFeAs
The mechanism of superconductivity and magnetism and their possible interplay
have recently been under debate in pnictides. A likely pairing mechanism
includes an important role of spin fluctuations and can be expressed in terms
of the magnetic susceptibility chi. The latter is therefore a key quantity in
the determination of both the magnetic properties of the system in the normal
state, and of the contribution of spin fluctuations to the pairing potential. A
basic ingredient to obtain chi is the independent-electron susceptibility chi0.
Using LaO1-xFxFeAs as a prototype material, in this report we present a
detailed ab-initio study of chi0(q,omega), as a function of doping and of the
internal atomic positions. The resulting static chi0(q,0) is consistent with
both the observed M-point related magnetic stripe phase in the parent compound,
and with the existence of incommensurate magnetic structures predicted by
ab-initio calculations upon doping.Comment: 15 pages, 8 figure
Lithiation of InSb and CuSb : A Theoretical Investigation
In this work the mechanism of Li insertion/intercalation in the anode
materials InSb and CuSb is investigated by means of the first principles
total energy calculations. The total charge densities for the lithiated
products of the two compounds are presented. Based on these results the change
in the bonding character on lithiation is discussed. Further, the isomer shift
for InSb and CuSb and there various lithiated products is reported. The
average insertion/intercalation voltage and volume expansion for transitions
from InSb to LiInSb and CuSb to LiCuSb are calculated and found to
be in good agreement with the experimental values. These findings help to
resolve the controversy regarding the lithiation mechanism in InSb.Comment: 5 pages 3 figure
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