20,500 research outputs found
Density Functional Theory Characterization of the Multiferroicity in Spin Spiral Chain Cuprates
The ferroelectricity of the spiral magnets LiCu2O2 and LiCuVO4 was examined
by calculating the electric polarizations of their spin spiral states on the
basis of density functional theory with spin-orbit coupling. Our work
unambiguously reveals that spin-orbit coupling is responsible for the
ferroelectricity with the primary contribution from the spin-orbit coupling on
the Cu sites, but the asymmetric density distribution responsible for the
electric polarization occurs mainly around the O atoms. The electric
polarization is calculated to be much greater for the ab- than for the bc-plane
spin spiral. The observed spin-spiral plane is found to be consistent with the
observed direction of the electric polarization for LiCuVO4, but inconsistent
for LiCu2O2.Comment: Phys. Rev. Lett., in prin
Enhanced Ferromagnetic Stability in Cu Doped Passivated GaN Nanowires
Density functional calculations are performed to investigate the room
temperature ferromagnetism in GaN:Cu nanowires (NWs). Our results indicate that
two Cu dopants are most stable when they are near each other. Compared to bulk
GaN:Cu, we find that magnetization and ferromagnetism in Cu doped NWs is
strongly enhanced because the band width of the Cu td band is reduced due to
the 1D nature of the NW. The surface passivation is shown to be crucial to
sustain the ferromagnetism in GaN:Cu NWs. These findings are in good agreement
with experimental observations and indicate that ferromagnetism in this type of
systems can be tuned by controlling the size or shape of the host materials.Comment: Nano Lett., ASAP Article, 10.1021/nl080261
Room-Temperature Ferrimagnet with Frustrated Antiferroelectricity: Promising Candidate Toward Multiple State Memory
On the basis of first-principles calculations we show that the M-type
hexaferrite BaFe12O19 exhibits frustrated antiferroelectricity associated with
its trigonal bipyramidal Fe3+ sites. The ferroelectric (FE) state of BaFe12O19,
reachable by applying an external electric field to the antiferroelectric (AFE)
state, can be made stable at room temperature by appropriate element
substitution or strain engineering. Thus M-type hexaferrite, as a new type of
multiferoic with coexistence of antiferroelectricity and ferrimagnetism,
provide a basis for studying the phenomenon of frustrated antiferroelectricity
and realizing multiple state memory devices.Comment: supporting material available via email. arXiv admin note: text
overlap with arXiv:1210.7116 by other author
Cooperative Effect of Electron Correlation and Spin-Orbit Coupling on the Electronic and Magnetic Properties of Ba2NaOsO6
The electronic and magnetic properties of the cubic double perovskite
Ba2NaOsO6 were examined by performing first-principles density functional
theory calculations and analyzing spin-orbit coupled states of an Os7+ (d1) ion
at an octahedral crystal field. The insulating behavior of Ba2NaOsO6 was shown
to originate from a cooperative effect of electron correlation and spin-orbit
coupling. This cooperative effect is responsible not only for the absence of
orbital ordering in Ba2 NaOsO6 but also for a small magnetic moment and a weak
magnetic anisotropy in Ba2NaOsO6
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