585 research outputs found
Synchrotron X-ray study of polycrystalline wurtzite Zn1-xMgxO (0 <= x <= 0.15): Evolution of crystal structure and polarization
The effect of Mg-substitution on the crystal structure of wurtzite ZnO is
presented based on synchrotron X-ray diffraction studies of polycrystalline
Zn1-xMgxO (0 <= x <= 0.15). Increase in Mg concentration results in pronounced
c-axis compression of the hexagonal lattice, and in diminution of the
off-center cation displacement within each tetrahedral ZnO4 unit. Going from
ZnO to Zn0.85Mg0.15O, significant changes in the ionic polarization are
observed (-5.6 to -4.8 uC/cm2), despite only subtle increments in the cell
volume (~0.03 %) and the ab-area dimension (~0.1 %). The optical properties of
the samples have also been characterized and the band gap changes from 3.24 eV
(ZnO) to 3.35 eV (Zn0.85Mg0.15O).Comment: 9 Pages, Word + PDF, 3 Figures, 1 Tabl
Computational screening of magnetocaloric alloys
An exciting development over the past few decades has been the use of
high-throughput computational screening as a means of identifying promising
candidate materials for a variety of structural or functional properties.
Experimentally, it is often found that the highest-performing materials contain
substantial atomic site disorder. These are frequently overlooked in
high-throughput computational searches however, due to difficulties in dealing
with materials that do not possess simple, well-defined crystallographic unit
cells. Here we demonstrate that the screening of magnetocaloric materials with
the help of the density functional theory-based magnetic deformation proxy can
be extended to systems with atomic site disorder. This is accomplished by
thermodynamic averaging of the magnetic deformation for ordered supercells
across a solid solution. We show that the highly non-monotonic magnetocaloric
properties of the disordered solid solutions Mn(CoFe)Ge and
(MnNi)CoGe are successfully captured using this method.Comment: Main text: 8 pages, 6 figures. Supplemental Material: 2 pages, 2
figure
Electrical and magnetic properties of the complete solid solution series between SrRuO3 and LaRhO3: Filling t2g versus tilting
A complete solid solution series between the t2g^4 perovskite ferromagnet
SrRuO3 and the diamagnetic t2g^6 perovskite LaRhO3 has been prepared. The
evolution with composition x in (SrRuO3)(1-x)(LaRhO3)(x) of the crystal
structure and electrical and magnetic properties has been studied and is
reported here. As x increases, the octahedral tilt angle gradually increases,
along with the pseudocubic lattice parameter and unit cell volume. Electrical
resistivity measurements reveal a compositionally driven metal to insulator
transition between x = 0.1 and 0.2. Ferromagnetic ordering gives over to glassy
magnetism for x > 0.3 and no magnetic ordering is found above 2 K for x > 0.5.
M_sat and Theta_CW decrease with increasing x and remain constant after x =
0.5. The magnetism appears poised between localized and itinerant behavior, and
becomes more localized with increasing x as evidenced by the evolution of the
Rhodes-Wohlfarth ratio. mu_eff per Ru is equal to the quenched spin-only S
value across the entire solid solution. Comparisons with Sr(1-x)Ca(x)RuO3
reinforce the important role of structural distortions in determining magnetic
ground state. It is suggested that electrical transport and magnetic properties
are not strongly coupled in this system
First-principles investigation of competing magnetic interactions in (Mn,Fe)RuSn Heusler solid solutions
Many Heusler compounds possess magnetic properties well-suited for
applications as spintronic materials. The pseudo-binary
MnFeRuSn, formed as a solid solution of two full Heuslers,
has recently been shown to exhibit exchange hardening suggestive of two
magnetic phases, despite existing as a \textit{single} chemical phase. We have
performed a first-principles study of the chemical and magnetic degrees of
freedom in the MnFeRuSn pseudo-binary to determine the origin
of the unique magnetic behavior responsible for exchange hardening within a
single phase. We find a transition from antiferromagnetic (AFM) to
ferromagnetic (FM) behavior upon replacement of Mn with Fe, consistent with
experimental results. The lowest energy orderings in MnFeRuSn
consist of chemically- and magnetically-uniform (111) planes, with Fe-rich
regions preferring FM ordering and Mn-rich regions preferring AFM ordering,
independent of the overall composition. Analysis of the electronic structure
suggests that the magnetic behavior of this alloy arises from a competition
between AFM-favoring Sn-mediated superexchange and FM-favoring RKKY exchange
mediated by spin-polarized conduction electrons. Changes in valency upon
replacement of Mn with Fe shifts the balance from superexchange-dominated
interactions to RKKY-dominated interactions.Comment: 14 pages, 9 figure
Real space investigation of structural changes at the metal-insulator transition in VO2
Synchrotron X-ray total scattering studies of structural changes in rutile
VO2 at the metal-insulator transition temperature of 340 K reveal that
monoclinic and tetragonal phases of VO2 coexist in equilibrium, as expected for
a first-order phase transition. No evidence for any distinct intermediate phase
is seen. Unbiased local structure studies of the changes in V--V distances
through the phase transition, using reverse Monte Carlo methods, support the
idea of phase coexistence and point to the high degree of correlation in the
dimerized low-temperature structure. No evidence for short range V--V
correlations that would be suggestive of local dimers is found in the metallic
phase.Comment: 4 pages, 5 figure
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