1,111 research outputs found
The interface between silicon and a high-k oxide
The ability to follow Moore's Law has been the basis of the tremendous
success of the semiconductor industry in the past decades. To date, the
greatest challenge for device scaling is the required replacement of silicon
dioxide-based gate oxides by high-k oxides in transistors. Around 2010 high-k
oxides are required to have an atomically defined interface with silicon
without any interfacial SiO2 layer. The first clean interface between silicon
and a high-K oxide has been demonstrated by McKee et al. Nevertheless, the
interfacial structure is still under debate. Here we report on first-principles
calculations of the formation of the interface between silicon and SrTiO3 and
its atomic structure. Based on insights into how the chemical environment
affects the interface, a way to engineer seemingly intangible electrical
properties to meet technological requirements is outlined. The interface
structure and its chemistry provide guidance for the selection process of other
high-k gate oxides and for controlling their growth. Our study also shows that
atomic control of the interfacial structure can dramatically improve the
electronic properties of the interface. The interface presented here serves as
a model for a variety of other interfaces between high-k oxides and silicon.Comment: 10 pages, 2 figures (one color
Topological Crystalline Insulators in the SnTe Material Class
Topological crystalline insulators are new states of matter in which the
topological nature of electronic structures arises from crystal symmetries.
Here we predict the first material realization of topological crystalline
insulator in the semiconductor SnTe, by identifying its nonzero topological
index. We predict that as a manifestation of this nontrivial topology, SnTe has
metallic surface states with an even number of Dirac cones on high-symmetry
crystal surfaces such as {001}, {110} and {111}. These surface states form a
new type of high-mobility chiral electron gas, which is robust against disorder
and topologically protected by reflection symmetry of the crystal with respect
to {110} mirror plane. Breaking this mirror symmetry via elastic strain
engineering or applying an in-plane magnetic field can open up a continuously
tunable band gap on the surface, which may lead to wide-ranging applications in
thermoelectrics, infrared detection, and tunable electronics. Closely related
semiconductors PbTe and PbSe also become topological crystalline insulators
after band inversion by pressure, strain and alloying.Comment: submitted on Feb. 10, 2012; to appear in Nature Communications; 5
pages, 4 figure
Transparent dense sodium
Under pressure, metals exhibit increasingly shorter interatomic distances.
Intuitively, this response is expected to be accompanied by an increase in the
widths of the valence and conduction bands and hence a more pronounced
free-electron-like behaviour. But at the densities that can now be achieved
experimentally, compression can be so substantial that core electrons overlap.
This effect dramatically alters electronic properties from those typically
associated with simple free-electron metals such as lithium and sodium, leading
in turn to structurally complex phases and superconductivity with a high
critical temperature. But the most intriguing prediction - that the seemingly
simple metals Li and Na will transform under pressure into insulating states,
owing to pairing of alkali atoms - has yet to be experimentally confirmed. Here
we report experimental observations of a pressure-induced transformation of Na
into an optically transparent phase at 200 GPa (corresponding to 5.0-fold
compression). Experimental and computational data identify the new phase as a
wide bandgap dielectric with a six-coordinated, highly distorted
double-hexagonal close-packed structure. We attribute the emergence of this
dense insulating state not to atom pairing, but to p-d hybridizations of
valence electrons and their repulsion by core electrons into the lattice
interstices. We expect that such insulating states may also form in other
elements and compounds when compression is sufficiently strong that atomic
cores start to overlap strongly.Comment: Published in Nature 458, 182-185 (2009
Ionic high-pressure form of elemental boron
Boron is an element of fascinating chemical complexity. Controversies have
shrouded this element since its discovery was announced in 1808: the new
'element' turned out to be a compound containing less than 60-70 percent of
boron, and it was not until 1909 that 99-percent pure boron was obtained. And
although we now know of at least 16 polymorphs, the stable phase of boron is
not yet experimentally established even at ambient conditions. Boron's
complexities arise from frustration: situated between metals and insulators in
the periodic table, boron has only three valence electrons, which would favour
metallicity, but they are sufficiently localized that insulating states emerge.
However, this subtle balance between metallic and insulating states is easily
shifted by pressure, temperature and impurities. Here we report the results of
high-pressure experiments and ab initio evolutionary crystal structure
predictions that explore the structural stability of boron under pressure and,
strikingly, reveal a partially ionic high-pressure boron phase. This new phase
is stable between 19 and 89 GPa, can be quenched to ambient conditions, and has
a hitherto unknown structure (space group Pnnm, 28 atoms in the unit cell)
consisting of icosahedral B12 clusters and B2 pairs in a NaCl-type arrangement.
We find that the ionicity of the phase affects its electronic bandgap, infrared
adsorption and dielectric constants, and that it arises from the different
electronic properties of the B2 pairs and B12 clusters and the resultant charge
transfer between them.Comment: Published in Nature 453, 863-867 (2009
Thermal and electrical conductivity of iron at Earth's core conditions
The Earth acts as a gigantic heat engine driven by decay of radiogenic
isotopes and slow cooling, which gives rise to plate tectonics, volcanoes, and
mountain building. Another key product is the geomagnetic field, generated in
the liquid iron core by a dynamo running on heat released by cooling and
freezing to grow the solid inner core, and on chemical convection due to light
elements expelled from the liquid on freezing. The power supplied to the
geodynamo, measured by the heat-flux across the core-mantle boundary (CMB),
places constraints on Earth's evolution. Estimates of CMB heat-flux depend on
properties of iron mixtures under the extreme pressure and temperature
conditions in the core, most critically on the thermal and electrical
conductivities. These quantities remain poorly known because of inherent
difficulties in experimentation and theory. Here we use density functional
theory to compute these conductivities in liquid iron mixtures at core
conditions from first principles- the first directly computed values that do
not rely on estimates based on extrapolations. The mixtures of Fe, O, S, and Si
are taken from earlier work and fit the seismologically-determined core density
and inner-core boundary density jump. We find both conductivities to be 2-3
times higher than estimates in current use. The changes are so large that core
thermal histories and power requirements must be reassessed. New estimates of
adiabatic heat-flux give 15-16 TW at the CMB, higher than present estimates of
CMB heat-flux based on mantle convection; the top of the core must be thermally
stratified and any convection in the upper core driven by chemical convection
against the adverse thermal buoyancy or lateral variations in CMB heat flow.
Power for the geodynamo is greatly restricted and future models of mantle
evolution must incorporate a high CMB heat-flux and explain recent formation of
the inner core.Comment: 11 pages including supplementary information, two figures. Scheduled
to appear in Nature, April 201
Carrier-mediated magnetoelectricity in complex oxide heterostructures
While tremendous success has been achieved to date in creating both single
phase and composite magnetoelectric materials, the quintessential
electric-field control of magnetism remains elusive. In this work, we
demonstrate a linear magnetoelectric effect which arises from a novel
carrier-mediated mechanism, and is a universal feature of the interface between
a dielectric and a spin-polarized metal. Using first-principles density
functional calculations, we illustrate this effect at the SrRuO/SrTiO
interface and describe its origin. To formally quantify the magnetic response
of such an interface to an applied electric field, we introduce and define the
concept of spin capacitance. In addition to its magnetoelectric and spin
capacitive behavior, the interface displays a spatial coexistence of magnetism
and dielectric polarization suggesting a route to a new type of interfacial
multiferroic
Ferroelectric polarization switching with a remarkably high activation energy in orthorhombic GaFeO3 thin films
This work was supported by the National Research Foundation (NRF) Grants funded by the Korea Government (MSIP) (Grant No. 2012R 1A1A2041628 and 2013R 1A2A2A01068274). The work at Cambridge was supported by the Engineering and Physical Sciences Research Council (EPSRC). AG and RG thank the Department of Science and Technology for the financial support (Grant No. SB/S3/ME/29/2013).Orthorhombic GaFeO3 (o-GFO) with the polar Pna21 space group is a prominent ferrite owing to its piezoelectricity and ferrimagnetism, coupled with magnetoelectric effects. Herein, we demonstrate large ferroelectric remanent polarization in undoped o-GFO thin films by adopting either a hexagonal strontium titanate (STO) or a cubic yttrium-stabilized zirconia (YSZ) substrate. The polarization-electric-field hysteresis curves of the polar c-axis-grown o-GFO film on a SrRuO3/STO substrate show the net switching polarization of ~35 μC cm−2 with an unusually high coercive field (Ec) of ±1400 kV cm−1 at room temperature. The positive-up and negative-down measurement also demonstrates the switching polarization of ~26 μC cm−2. The activation energy for the polarization switching, as obtained by density-functional theory calculations, is remarkably high, 1.05 eV per formula unit. We have theoretically shown that this high value accounts for the extraordinary high Ec and the stability of the polar Pna21 phase over a wide range of temperatures up to 1368 K.Publisher PDFPeer reviewe
Proximity of Iron Pnictide Superconductors to a Quantum Tricritical Point
We determine the nature of the magnetic quantum critical point in the doped
LaFeAsO using a set of constrained density functional calculations that provide
ab initio coefficients for a Landau order parameter analysis. The system turns
out to be remarkably close to a quantum tricritical point, where the nature of
the phase transition changes from first to second order. We compare with the
effective field theory and discuss the experimental consequences.Comment: 4 pages, 4 figure
Electric Field-Tuned Topological Phase Transition in Ultra-Thin Na3Bi - Towards a Topological Transistor
The electric field induced quantum phase transition from topological to
conventional insulator has been proposed as the basis of a topological field
effect transistor [1-4]. In this scheme an electric field can switch 'on' the
ballistic flow of charge and spin along dissipationless edges of the
two-dimensional (2D) quantum spin Hall insulator [5-9], and when 'off' is a
conventional insulator with no conductive channels. Such as topological
transistor is promising for low-energy logic circuits [4], which would
necessitate electric field-switched materials with conventional and topological
bandgaps much greater than room temperature, significantly greater than
proposed to date [6-8]. Topological Dirac semimetals(TDS) are promising systems
in which to look for topological field-effect switching, as they lie at the
boundary between conventional and topological phases [3,10-16]. Here we use
scanning probe microscopy/spectroscopy (STM/STS) and angle-resolved
photoelectron spectroscopy (ARPES) to show that mono- and bilayer films of TDS
Na3Bi [3,17] are 2D topological insulators with bulk bandgaps >400 meV in the
absence of electric field. Upon application of electric field by doping with
potassium or by close approach of the STM tip, the bandgap can be completely
closed then re-opened with conventional gap greater than 100 meV. The large
bandgaps in both the conventional and quantum spin Hall phases, much greater
than the thermal energy kT = 25 meV at room temperature, suggest that ultrathin
Na3Bi is suitable for room temperature topological transistor operation
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