8,105 research outputs found
Intrinsic hole localization mechanism in magnetic semiconductors
The interplay between clustering and exchange coupling in magnetic
semiconductors for the prototype (Ga_{1-x},Mn_x)As with manganese
concentrations x of 1/16 and 1/32 in the interesting experimental range is
investigated. For x ~ 6 %, when all possible arrangements of two atoms within a
large supercell are considered, the clustering of Mn atoms at nearest-neighbour
Ga sites is energetically preferred. As shown by spin density analysis, this
minimum energy configuration localizes further one hole and reduces the
effective charge carrier concentration. Also the exchange coupling constant
increases to a value corresponding to lower Mn concentrations with decreasing
inter Mn distance.Comment: Accepted for publication in Journal of Physics: Condensed Matte
First principles investigation of transition-metal doped group-IV semiconductors: RY (R=Cr, Mn, Fe; Y=Si, Ge)
A number of transition-metal (TM) doped group-IV semiconductors,
RY (R=Cr, Mn and Fe; Y=Si, Ge), have been studied by the first
principles calculations. The obtained results show that antiferromagnetic (AFM)
order is energetically more favored than ferromagnetic (FM) order in Cr-doped
Ge and Si with =0.03125 and 0.0625. In 6.25% Fe-doped Ge, FM interaction
dominates in all range of the R-R distances while for Fe-doped Ge at 3.125% and
Fe-doped Si at both concentrations of 3.125% and 6.25%, only in a short R-R
range can the FM states exist. In the Mn-doped case, the RKKY-like mechanism
seems to be suitable for the Ge host matrix, while for the Mn-doped Si, the
short-range AFM interaction competes with the long-range FM interaction. The
different origin of the magnetic orders in these diluted magnetic
semiconductors (DMSs) makes the microscopic mechanism of the ferromagnetism in
the DMSs more complex and attractive.Comment: 14 pages, 2 figures, 6 table
CO adsorption on metal surfaces: a hybrid functional study with plane wave basis set
We present a detailed study of the adsorption of CO on Cu, Rh, and Pt (111)
surfaces in top and hollow sites. The study has been performed using the local
density approximation, the gradient corrected functional PBE, and the hybrid
Hartree-Fock density functionals PBE0 and HSE03 within the framework of
generalized Kohn-Sham density functional theory using a plane-wave basis set.
As expected, the LDA and GGA functionals show a tendency to favor the hollow
sites, at variance with experimental findings that give the top site as the
most stable adsorption site. The PBE0 and HSE03 functionals reduce this
tendency. In fact, they predict the correct adsorption site for Cu and Rh but
fail for Pt. But even in this case, the hybrid functional destabilizes the
hollow site by 50 meV compared to the PBE functional. The results of the total
energy calculations are presented along with an analysis of the projected
density of states.Comment: 32 pages, 6 tables, 3 figures. (Re)Submitted to Phys. Rev. B; LDA
results added in the tables; minor changes in the tex
Energetics of positron states trapped at vacancies in solids
We report a computational first-principles study of positron trapping at
vacancy defects in metals and semiconductors. The main emphasis is on the
energetics of the trapping process including the interplay between the positron
state and the defect's ionic structure and on the ensuing annihilation
characteristics of the trapped state. For vacancies in covalent semiconductors
the ion relaxation is a crucial part of the positron trapping process enabling
the localization of the positron state. However, positron trapping does not
strongly affect the characteristic features of the electronic structure, e.g.,
the ionization levels change only moderately. Also in the case of metal
vacancies the positron-induced ion relaxation has a noticeable effect on the
calculated positron lifetime and momentum distribution of annihilating
electron-positron pairs.Comment: Submitted to Physical Review B on 17 April 2007. Revised version
submitted on 6 July 200
Electronic structure of the (111) and (-1-1-1) surfaces of cubic BN: A local-density-functional ab initio study
We present ab initio local-density-functional electronic structure
calculations for the (111) and (-1-1-1) surfaces of cubic BN. The energetically
stable reconstructions, namely the N adatom, N3 triangle models on the (111),
the (2x1), boron and nitrogen triangle patterns on the (-1-1-1) surface are
investigated. Band structure and properties of the surface states are discussed
in detail.Comment: 8 pages, 12 figure
Ab-initio density functional studies of stepped TaC surfaces
We report on density functional total energy calculations of the step
formation and interaction energies for vicinal TaC(001) surfaces. Our
calculations show that double and triple-height steps are favored over
single-height steps for a given vicinal orientation, which is in agreement with
recent experimental observations. We provide a description of steps in terms of
atomic displacements and charge localization and predict an experimentally
observable rumpled structure of the step-edges, where the Ta atoms undergo
larger displacements compared to the C atoms.Comment: 4 pages, 4 figure
An in-flight investigation of ground effect on a forward-swept wing airplane
A limited flight experiment was conducted to document the ground-effect characteristics of the X-29A research airplane. This vehicle has an aerodynamic platform which includes a forward-swept wing and close-coupled, variable incidence canard. The flight-test program obtained results for errors in the airdata measurement and for incremental normal force and pitching moment caused by ground effect. Correlations with wind-tunnel and computational analyses were made. The results are discussed with respect to the dynamic nature of the flight measurements, similar data from other configurations, and pilot comments. The ground-effect results are necessary to obtain an accurate interpretation of the vehicle's landing characteristics. The flight data can also be used in the development of many modern aircraft systems such as autoland and piloted simulations
A model for the formation energies of alanates and boranates
We develop a simple model for the formation energies (FEs) of alkali and
lkaline earth alanates and boranates, based upon ionic bonding between metal
cations and (AlH4)- or (BH4)- anions. The FEs agree well with values obtained
from first principles calculations and with experimental FEs. The model shows
that details of the crystal structure are relatively unimportant. The small
size of the (BH4)- anion causes a strong bonding in the crystal, which makes
boranates more stable than alanates. Smaller alkali or alkaline earth cations
do not give an increased FE. They involve a larger ionization potential that
compensates for the increased crystal bonding.Comment: 3 pages, 2 figure
First principles investigation of ferroelectricity in epitaxially strained PbTiO
The structure and polarization of the as-yet hypothetical Ruddlesden-Popper
compound PbTiO are investigated within density-functional theory. Zone
enter phonons of the high-symmetry KNiF-type reference structure, space
group , were calculated. At the theoretical ground-state lattice
constants, there is one unstable infrared-active phonon. This phonon freezes in
to give the ferroelectric state. As a function of epitaxial strain, two
additional ferroelectric phases are found, with space groups and
at compressive and tensile strains, respectively.Comment: 4 pages, 4 figure
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