10,027 research outputs found
First-Principles Study on Electron-Conduction Properties of C Chains
The electron-conduction properties of fullerene chains are examined by
first-principles calculations based on the density functional theory. The
conductivity of the C dimer is low owing to the constraint of the
junction of the molecules on electron conduction, whereas the C monomer
exhibits a conductance of 1 G. One of the three degenerate
states of C is relevant to conduction and the contributions of the
others are small. In addition, we found a more interesting result that the
conductance of the fullerene chain is drastically increased by encapsuling
metal atoms into cages.Comment: 10pages and 5 figure
Quantum Transport Calculations Using Periodic Boundary Conditions
An efficient new method is presented to calculate the quantum transports
using periodic boundary conditions. This method allows the use of conventional
ground state ab initio programs without big changes. The computational effort
is only a few times of a normal ground state calculation, thus it makes
accurate quantum transport calculations for large systems possible.Comment: 9 pages, 6 figure
Novel time-saving first-principles calculation method for electron-transport properties
We present a time-saving simulator within the framework of the density
functional theory to calculate the transport properties of electrons through
nanostructures suspended between semi-infinite electrodes. By introducing the
Fourier transform and preconditioning conjugate-gradient algorithms into the
simulator, a highly efficient performance can be achieved in determining
scattering wave functions and electron-transport properties of nanostructures
suspended between semi-infinite jellium electrodes. To demonstrate the
performance of the present algorithms, we study the conductance of metallic
nanowires and the origin of the oscillatory behavior in the conductance of an
Ir nanowire. It is confirmed that the - channel of the Ir nanowire
exhibits the transmission oscillation with a period of two-atom length, which
is also dominant in the experimentally obtained conductance trace
New structural model for GeO2/Ge interface: A first-principles study
First-principles modeling of a GeO2/Ge(001) interface reveals that sixfold
GeO2, which is derived from cristobalite and is different from rutile,
dramatically reduces the lattice mismatch at the interface and is much more
stable than the conventional fourfold interface. Since the grain boundary
between fourfold and sixfold GeO2 is unstable, the sixfold GeO2 forms a large
grain at the interface. On the contrary, a comparative study with SiO2
demonstrates that SiO2 maintains a fourfold structure. The sixfold GeO2/Ge
interface is shown to be a consequence of the ground-state phase of GeO2. In
addition, the electronic structure calculation reveals that sixfold GeO2 at the
interface shifts the valence band maximum far from the interface toward the
conduction band.Comment: 18 pages, 5 figures, and 2 table
Fully spin-dependent transport of triangular graphene flakes
The magnetic moment and spin-polarized electron transport properties of
triangular graphene flakes surrounded by boron nitride sheets (BNC structures)
are studied by using first-principles calculations based on density functional
theory. Their dependence on the BNC structure is discussed, revealing that
small isolated graphene flakes have large magnetic moment. When the BNC
structure is suspended between graphene electrodes, the spin-polarized charge
density distribution accumulates at the edge of the graphene flakes and no spin
polarization is observed in the graphene electrodes. We also found that the BNC
structure demonstrates perfectly spin-polarized transport properties in the
wide energy window around the Fermi level. Our first-principles results
indicate that the BNC structure provides new possibilities to electrically
control spin
First-principles study on dielectric properties of NaCl crystal and ultrathin NaCl films under finite external electric field
We present a first-principles study on the dielectric properties of an NaCl
crystal and ultrathin NaCl films under a finite external electric field. Our
results show that the high-frequency dielectric constant of the films is not
affected by the finite size effect from crystal surfaces and is close to that
of the crystal, whereas the static one is sensitive to the thickness of the
film due to the difference in the atomic configurations between the surface and
inside of the film.Comment: 11 pages and 4 figure
First-principles transport calculation method based on real-space finite-difference nonequilibrium Green's function scheme
We demonstrate an efficient nonequilibrium Green's function transport
calculation procedure based on the real-space finite-difference method. The
direct inversion of matrices for obtaining the self-energy terms of electrodes
is computationally demanding in the real-space method because the matrix
dimension corresponds to the number of grid points in the unit cell of
electrodes, which is much larger than that of sites in the tight-binding
approach. The procedure using the ratio matrices of the overbridging
boundary-matching technique [Phys. Rev. B {\bf 67}, 195315 (2003)], which is
related to the wave functions of a couple of grid planes in the matching
regions, greatly reduces the computational effort to calculate self-energy
terms without losing mathematical strictness. In addition, the present
procedure saves computational time to obtain Green's function of the
semi-infinite system required in the Landauer-B\"uttiker formula. Moreover, the
compact expression to relate Green's functions and scattering wave functions,
which provide a real-space picture of the scattering process, is introduced. An
example of the calculated results is given for the transport property of the BN
ring connected to (9,0) carbon nanotubes. The wave function matching at the
interface reveals that the rotational symmetry of wave functions with respect
to the tube axis plays an important role in electron transport. Since the
states coming from and going to electrodes show threefold rotational symmetry,
the states in the vicinity of the Fermi level, whose wave function exhibits
fivefold symmetry, do not contribute to the electron transport through the BN
ring.Comment: 34 page
First-principles study on scanning tunneling microscopy images of hydrogen-terminated Si(110) surfaces
Scanning tunneling microscopy images of hydrogen-terminated Si(110) surfaces
are studied using first-principles calculations. Our results show that the
calculated filled-state images and local density of states are consistent with
recent experimental results, and the empty-state images appear significantly
different from the filled-state ones. To elucidate the origin of this
difference, we examined in detail the local density of states, which affects
the images, and found that the bonding and antibonding states of surface
silicon atoms largely affect the difference between the filled- and empty-state
images.Comment: 4 pages, and 4 figure
Transport properties in network models with perfectly conducting channels
We study the transport properties of disordered electron systems that contain
perfectly conducting channels. Two quantum network models that belong to
different universality classes, unitary and symplectic, are simulated
numerically. The perfectly conducting channel in the unitary class can be
realized in zigzag graphene nano-ribbons and that in the symplectic class is
known to appear in metallic carbon nanotubes. The existence of a perfectly
conducting channel leads to novel conductance distribution functions and a
shortening of the conductance decay length.Comment: 4 pages, 6 figures, proceedings of LT2
Unsolved problems in the lowermost mantle
Many characteristics of D '' layer may be attributed to the recently discovered MgSiO3 post-perovskite phase without chemical heterogeneities. They include a sharp discontinuity at the top of D '', regional variation in seismic anisotropy, and a steep Clapeyron slope. However, some features remain unexplained. The seismically inferred velocity jump is too large in comparison to first principles calculations, and the sharpness of the discontinuity may require a chemical boundary. Chemical heterogeneity may play an important role in addition to the phase transformation from perovskite to post-perovskite. Phase transformation and chemical heterogeneity and the attendant changes in physical properties, such as rheology and thermal conductivity, are likely to play competing roles in defining the dynamical stability of the D '' layer. Revealing the relative roles between phase transition and chemical anomalies is an outstanding challenge in the study of the role of D '' in thermal-chemical evolution of the Earth
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