34 research outputs found
Electronic, Mechanical, and Piezoelectric Properties of ZnO Nanowires
Hexagonal [0001] nonpassivated ZnO nanowires are studied with density
functional calculations. The band gap and Young's modulus in nanowires which
are larger than those in bulk ZnO increase along with the decrease of the
radius of nanowires. We find ZnO nanowires have larger effective piezoelectric
constant than bulk ZnO due to their free boundary. In addition, the effective
piezoelectric constant in small ZnO nanowires doesn't depend monotonously on
the radius due to two competitive effects: elongation of the nanowires and
increase of the ratio of surface atoms
One-Dimensional Transition Metal-Benzene Sandwich Polymers: Possible Ideal Conductors for Spin Transport
We investigate the electronic and magnetic properties of the proposed
one-dimensional transition metal (TM=Sc, Ti, V, Cr, and Mn)-benzene (Bz)
sandwich polymers by means of density functional calculations.
[V(Bz)] is found to be a quasi-half-metallic ferromagnet and
half-metallic ferromagnetism is predicted for [Mn(Bz)]. Moreover, we
show that stretching the [TM(Bz)] polymers could have dramatic
effects on their electronic and magnetic properties. The elongated
[V(Bz)] displays half-metallic behavior, and [Mn(Bz)]
stretched to a certain degree becomes an antiferromagnetic insulator. The
possibilities to stabilize the ferromagnetic order in [V(Bz)] and
[Mn(Bz)] polymers at finite temperature are discussed. We suggest
that the hexagonal bundles composed by these polymers might display intrachain
ferromagnetic order at finite temperature by introducing interchain exchange
coupling
First principles lattice dynamics of NaCoO
We report first principles linear response calculations on NaCoO. Phonon
frequencies and eigenvectors are obtained throughout the Brillouin zone for two
geometries with different Na site occupancies. While most of the phonon modes
are found to be unsensitive to the Na site occupancy, there are two modes
dominated by out-of-plane vibrations of Na giving very different frequencies
for different geometries. One of these two modes, the A mode, is
infrared-active, and can be used as a suitable sensor of Na
distribution/ordering. The longitudinal-transverse splitting of the zone-center
optical-mode frequencies, Born effective charges and the dielectric constants
are also reported, showing considerable anisotropy. The calculated frequencies
of Raman-active modes generally agree with the experimental values of
corresponding Na de-intercalated and/or hydrated compounds, while it requires
better experimental data to clarify the infrared-active mode frequencies.Comment: 12 pages, 2 figure
Linear scaling calculation of band edge states and doped semiconductors
Linear scaling methods provide total energy, but no energy levels and
canonical wavefuctions. From the density matrix computed through the density
matrix purification methods, we propose an order-N (O(N)) method for
calculating both the energies and wavefuctions of band edge states, which are
important for optical properties and chemical reactions. In addition, we also
develop an O(N) algorithm to deal with doped semiconductors based on the O(N)
method for band edge states calculation. We illustrate the O(N) behavior of the
new method by applying it to boron nitride (BN) nanotubes and BN nanotubes with
an adsorbed hydrogen atom. The band gap of various BN nanotubes are
investigated systematicly and the acceptor levels of BN nanotubes with an
isolated adsorbed H atom are computed. Our methods are simple, robust, and
especially suited for the application in self-consistent field electronic
structure theory
Linear scaling calculation of maximally-localized Wannier functions with atomic basis set
We have developed a linear scaling algorithm for calculating
maximally-localized Wannier functions (MLWFs) using atomic orbital basis. An
O(N) ground state calculation is carried out to get the density matrix (DM).
Through a projection of the DM onto atomic orbitals and a subsequent O(N)
orthogonalization, we obtain initial orthogonal localized orbitals. These
orbitals can be maximally localized in linear scaling by simple Jacobi sweeps.
Our O(N) method is validated by applying it to water molecule and wurtzite ZnO.
The linear scaling behavior of the new method is demonstrated by computing the
MLWFs of boron nitride nanotubes.Comment: J. Chem. Phys. in press (2006
Electron-Phonon Coupling in Boron-Doped Diamond Superconductor
The electronic structure, lattice dynamics, and electron-phonon coupling of
the boron-doped diamond are investigated using the density functional supercell
method. Our results indicate the boron-doped diamond is a phonon mediated
superconductor, con rming previous theoretical conclusions deduced from the
calculations employing the virtual crystal approximation. We show that the
optical phonon modes involving B vibrations play an important role in the
electron-phonon coupling. Di erent from previous theoretical results, our
calculated electron-phonon coupling constant is 0.39 and the estimated
superconducting transition temperature Tc is 4.4 K for the boron doped diamond
with 2.78% boron content using the Coulomb pseudopotential \mu*= 0.10, in
excellent agreement with the experimental result.Comment: 11 pages, 4 figures, Accepted by PR
Development of polymer composites using modified, high-structural integrity graphene platelets
Previous studies on polymer/graphene composites have mainly utilized either reduced graphene oxide or graphite nanoplatelets of over 10 nm in thickness. In this study we covalently modified 3-nm thick graphene platelets (GnPs) by the reaction between the GnPs’ epoxide groups and the end-amine groups of a commercial long-chain surfactant (Mw = 2000), compounded the modified GnPs (m-GnPs) with a model polymer epoxy, and investigated the structure and properties of both m-GnPs and their epoxy composites. A low Raman ID/IG ratio of 0.13 was found for m-GnPs corresponding to high structural integ-rity. A percolation threshold of electrical conductivity was observed at 0.32 vol% m-GnPs, and the 0.98 vol% m-GnPs improved the Young’s modulus, fracture energy release rate and glass transition tem-perature of epoxy by 14%, 387% and 13%, respectively. These significantly improved properties are cred-ited to: (i) the low Raman ID/IG ratio of GnPs, maximizing the structural integrity and thus conductivity, stiffness and strength inherited from its sister graphene, (ii) the low thickness of GnPs, minimizing the damaging effect of the poor through-plane mechanical properties and electrical conductivity of graphene,(iii) the high-molecular weight surfactant, leading to uniformly dispersed GnPs in the matrix, and (iv) a covalently bonded interface between m-GnPs and matrix, more effectively transferring load/electron across interface
Geometrical, electronic and magnetic properties of NaCoO from first principles
We report a first-principles projector augmented wave (PAW) study on
NaCoO. With the sodium ion ordered insulating phase being
identified in experiments, pure density functional calculations fail to predict
an insulating ground state, which indicates that Na ordering alone can not
produce accompanying Co charge ordering, if additional correlation is not
properly considered. At this level of theory, the most stable phase presents
ferromagnetic ordering within the CoO layer and antiferromagnetic coupling
between these layers. When the on-site Coulomb interaction for Co 3d orbitals
is included by an additional Hubbard parameter , charge ordered insulating
ground state can be obtained. The effect of on-site interaction magnitude on
electronic structure is studied. At a moderate value of (4.0 eV for
example), the ground state is antiferromagnetic, with a Co magnetic
moment about 1.0 and a magnetic energy of 0.12 eV/Co. The
rehybridization process is also studied in the DFT+U point of view.Comment: 21 pages, 7 figure