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1.
G. Rakotovelo P. S. Moussounda M. F. Haroun P. Légaré A. Rakotomahevitra J. C. Parlebas 《The European Physical Journal B - Condensed Matter and Complex Systems》2007,57(3):291-297
Progress of scanning tunneling microscopy (STM) allowed to handle various molecules adsorbed on a given surface. New concepts
emerged with molecules on surfaces considered as nano machines by themselves. In this context, a thorough knowledge of surfaces
and adsorbed molecules at an atomic scale is thus particularly invaluable. In this work, within the framework of density functional
theory (DFT), we present an electronic and structural ab initio study of a BaTiO3 (001) surface (perovskite structure) in its paraelectric phase. As far as we know the atomic and molecular adsorption of
oxygen at surface is then analyzed for the first time in the literature. Relaxation is taken into account for several layers.
Its analysis for a depth of at least four layers enables us to conclude that a reasonable approximation for a BaTiO3 (001) surface is provided with a slab made up of nine plans. The relative stability of two possible terminations is considered.
By using a kinetic energy cut off of 400 eV, we found that a surface with BaO termination is more stable than with TiO2 termination. Consequently, a surface with BaO termination was chosen to adsorb either O atom or O2 molecule and the corresponding calculations were performed with a coverage 1 on a (1×1) cell. A series of cases with O2 molecule adsorbed in various geometrical configurations are also analyzed. For O2, the most favorable adsorption is obtained when the molecule is placed horizontally, with its axis, directed along the Ba-Ba
axis and with its centre of gravity located above a Ba atom. The corresponding value of the adsorption energy is -9.70 eV
per molecule (-4.85 eV per O atom). The molecule is then rather extended since the O–O distance measures 1.829 ?. By comparison,
the adsorption energy of an O atom directly located above a Ba atom is only -3.50 eV. Therefore we are allowed to conclude
that the O–O interaction stabilizes atomic adsorption. Also the local densities of states (LDOS) corresponding to various
situations are discussed in the present paper. Up to now, we are not aware of experimental data to be compared to our calculated
results. 相似文献
2.
A. Bouhemadou R. Khenata M. Chegaar 《The European Physical Journal B - Condensed Matter and Complex Systems》2007,56(3):209-215
Using first-principles density functional calculations, the effect of high
pressures, up to 20 GPa, on the structural and elastic properties of
Zr2AlX and Ti2AlX, with X = C and N, were studied by means of the
pseudo-potential plane-waves method. Calculations were performed within the
local density approximation to the exchange-correlation approximation
energy. The lattice constants and the internal parameters are in agreement
with the available results. The elastic constants and their pressure
dependence are calculated using the static finite strain technique. We
derived the bulk and shear moduli, Young's moduli and Poisson's ratio for
ideal polycrystalline Zr2AlX and Ti2AlX aggregates. We estimated
the Debye temperature of Zr2AlX and Ti2AlX from the average sound
velocity. This is the first quantitative theoretical prediction of the
elastic properties of Zr2AlC, Zr2AlN and Ti2AlN compounds,
and it still awaits experimental confirmation. 相似文献
3.
S. Ramasubramanian M. Rajagoplan R. Thangavel J. Kumar 《The European Physical Journal B - Condensed Matter and Complex Systems》2009,69(2):265-268
Elastic and Thermodynamical properties of Ti1-xZrxC have been investigated using LAPW + lo within the density-functional theory with the generalized gradient approximation.
We have studied the stability of the alloy Ti1-xZrxC as a function of Zr composition in rocksalt (B1) structure by calculating the elastic constants C11, C12 and C44 using the tetragonal and trigonal distortions. Mechanical properties such as Poisson ratio, bulk, shear and Young’s modulii
of Ti1-xZrxC are calculated. The Debye temperature and hardness are also computed for the first time to our knowledge for Ti1-xZrxC in various compositions. 相似文献
4.
V. Srivastava M. Rajagopalan S. P. Sanyal 《The European Physical Journal B - Condensed Matter and Complex Systems》2008,61(2):131-139
A first-principles tight-binding linear muffin tin orbital (TB-LMTO) method
within the local-density approximation is used to calculate the total
energy, lattice parameter, bulk modulus, magnetic moment, density of states
and energy band structures of half-metallic CrO2 at ambient as well as
at high pressure. The magnetic and structural stabilities are determined
from the total energy calculations. From the present study we predict a
magnetic transition from ferromagnetic (FM) state to a non-magnetic (NM)
state at 65 GPa, which is of second order in nature. We also observe from
our calculations that CrO2 is more stable in tetragonal phase
(rutile-type) at ambient conditions and undergoes a transition to an
orthorhombic structure (CaCl2-type) at 9.6 GPa, which is in good
agreement with the experimental results. We predict a second structural
phase transition from CaCl2- to fluorite-type structure at 89.6 GPa
with a volume collapse of 7.3%, which is yet to be confirmed
experimentally. Interestingly, CrO2 shows half metallicity under
ambient conditions. After the first structural phase transition from
tetragonal to orthorhombic, half metallicity has been retained in CrO2 and it vanishes at a pressure of 41.6 GPa. Ferromagnetism is quenched at a
pressure of 65 GPa. 相似文献
5.
H. Salehi N. Shahtahmasebi S.M. Hosseini 《The European Physical Journal B - Condensed Matter and Complex Systems》2003,32(2):177-180
The electronic structure, total density of states DOS and electronic density in ferroelectric tetragonal crystal BaTiO3 are studied using WIEN2k package. This employs the full potential-linearized augmented plan wave FP-LAPW method in the framework
of the density functional theory DFT with the generalized gradient approximation (GGA). The results show an indirect band
gap of 2.30 eV at the Γ point in the Brillouin zone. The calculated band structure and density of states of BaTiO3 agree with the previous experimental and theoretical results, as do the charge distribution and the prediction of the nature
of the chemical bonding.
Received 11 December 2002 / Received in final form 3 February 2003 Published online 1st April 2003
RID="a"
ID="a"e-mail: salehihamid@yahoo.com 相似文献
6.
X. D. Zhang M. L. Guo C. L. Liu L. A. Zhang W. Y. Zhang Y. Q. Ding Q. Wu X. Feng 《The European Physical Journal B - Condensed Matter and Complex Systems》2008,62(4):417-421
A first-principles study has been performed to evaluate the electronic and
optical properties of wurtzite Zn1-xMgxO. Substitutional doping is
considered with Mg concentrations of x = 0, 0.0625, 0.125, 0.1875 and 0.25,
respectively. Mg incorporation can induce band gap widening due to the
decrease of Zn 4s states. The imaginary part of the dielectric function shows
that the optical transition from band edge emission decreases slightly with
increasing Mg contents. The optical band gap also increases from 3.2 to 3.7
eV with increasing Mg contents from 0.0625 to 0.25. The calculated results
suggest that relatively high Mg concentration is necessary for effective
band gap engineering of wurtzite Zn1-xMgxO. 相似文献
7.
S. Saib N. Bouarissa P. Rodríguez-Hernández A. Muñoz 《The European Physical Journal B - Condensed Matter and Complex Systems》2007,60(4):435-438
We present a theoretical study of the structural properties, namely
lattice constant, bulk modulus and its pressure derivative of zinc-blende
GaxIn1-xN. The calculations are performed using first-principles
calculations in the framework of the density-functional-theory
within the local density approximation under the virtual
crystal approximation. The computed values are in good
agreement with the available experimental data. The composition dependence
of the studied quantities is examined. Besides, the deviation of the alloy
lattice constant from Vegard's law is evaluated. 相似文献
8.
Ali H. Reshak S. Auluck I. V. Kityk Y. Al-Douri R. Khenata A. Bouhemadou 《Applied Physics A: Materials Science & Processing》2009,94(2):315-320
We report theoretical calculations of the band structure and density of states for orthorhombic LiGaS2 (LGS) and LiGaSe2 (LGSe). These calculations are based on the full potential linear augmented plane wave (FP-LAPW) method within a framework
of density functional theory. Our calculations show that these crystals have similar band structures. The valence band maximum
(VBM) and the conduction band minimum (CBM) are located at Γ, resulting in a direct energy band gap. The VBM is dominated by S/Se-p and Li-p states, while the CBM is dominated by Ga-s,
S/Se-p and small contributions of Li-p and Ga-p. From the partial density of states we find that Li-p hybridizes with Li-s
below the Fermi energy (E
F), while Li-s/p hybridizes with Ga-p below and above E
F. Also, we note that S/Se-p hybridizes with Ga-s below and above E
F. 相似文献
9.
V. Hizhnyakov I. Tehver G. Benedek 《The European Physical Journal B - Condensed Matter and Complex Systems》2009,70(4):507-512
We investigate, using first-principles calculations, the electronic
structure of substitutional and vacancy defects in a boron nitride
monolayer. We found that the incorporation of a substitutional carbon atom
induces appreciable modification on the electronic properties, when compared
to a non-defective boron nitride sheet. The incorporation of substitutional
carbon impurity also induces a significant reduction of the work function.
In addition, we found that defects introduce electronic states in the
energy-gap region, with strong impact on the optical properties of the
material. The calculation results indicate that spin polarization is
obtained when substitutional impurities or vacancy defects are introduced in
the structure 相似文献
10.
I.?A.?Santos R.?G.?Mendes J.?A.?Eiras J.?de?Los?S.?Guerra E.?B.?Araújo 《Applied Physics A: Materials Science & Processing》2009,95(3):757-760
The dielectric properties of Sr0.75Ba0.25Nb2O6 relaxor ferroelectric thin films were carefully analyzed. In contrast to bulk samples which present three distinct dielectric
relaxation phenomena Sr0.75Ba0.25Nb2O6 thin films present only two of them. The suppression of the third anomaly can be mainly attributed to the narrow grain size
distribution of nanograins and weak tensile strains imposed to the film from the substrate. The whole set of results point
to the interpretation of a dielectric response characteristic of mesoscopic structure, which is composed of clusters and nanodomains. 相似文献
11.
B. Xu X. Li J. Sun L. Yi 《The European Physical Journal B - Condensed Matter and Complex Systems》2008,66(4):483-487
Using first-principles calculations based on density-functional theory in
its local-density approximation, we investigated the Electronic structure,
ferroelectricity and optical properties of CaBi2Ta2O9 (CBT)
for the first time. It is found that CBT compound has an indirect band gap
of 3.114 eV and the O 2s and 2p states are strongly hybridized with the 6s
states of Bi which belong to the (Bi2O2)2+ planes. The quite
strong Ta–O and Bi–O hybridization is the primary source for
ferroelectricity. Our results imply that the interaction between Bi and O is
highly covalent. The anisotropy occurs mainly above 4 eV in the optical
properties. The different optical properties have been discussed. 相似文献
12.
A. Shaukat Y. Saeed N. Ikram H. Akbarzadeh 《The European Physical Journal B - Condensed Matter and Complex Systems》2008,62(4):439-446
First principles calculations have been performed within the
framework of density functional theory to investigate the structural,
electronic and optical properties of all four possible B1, B2, B3 and B4
phases of CaS. Apart from the standard local density approximation (LDA) and
GGA (PBE), a more accurate nonempirical density functional generalized
gradient approximation (GGA), as proposed by Wu and Cohen [Phys. Rev. B 73,
235116 (2006)] for the exchange-correlation energy, EXC, has been
attempted in these calculations. Calculated electronic structure and the
density of states are analyzed in terms of the contribution of Ca d states
and S s and p states in determining the nature of the fundamental band gap
in various phases. Reflectivity, R (ω), the real and imaginary part
of the dielectric functions, ε(ω), have been
calculated for all the phases and the results have been discussed and
compared with the existing experimental data. 相似文献
13.
A. Alsaad A. Ahmad 《The European Physical Journal B - Condensed Matter and Complex Systems》2006,54(2):151-156
First-principles calculations are performed to compute the e33
piezoelectric coefficients of GaN, ScN and (ScxGa1-xN) alloys
exhibiting an alternation of hexagonal GaN, with hexagonal ScN along the c-axis. For Sc compositions larger than 50%, each atom has nearly five nearest
neighbors (i.e., the ground state exhibits a phase that is five-fold
coordinated). On the other hand, Sc-deficient (Sc, Ga) N alloys adopt a
ground-state that is four-fold coordinated). The magnitude of e33 in
the Sc-deficient ideally ordered (Sc0.25Ga0.75N) is found to be larger
than the magnitude of the corresponding e33 coefficients resulting from
the compositional weighted average over the hexagonal (h-ScN) and the wurtzite (w-GaN) parent compounds. On the other hand, the e33 coefficients of the Sc-rich
ordered (Sc0.75Ga0.25N) is found to be negligibly small. In addition, e33
piezoelectric coefficients in ordered (Sc0.5Ga0.5N) exhibit quite
large magnitudes, due to the nonpolar to polar transition occurs at Sc composition x = 0.5, and thus can bridge the corresponding coefficients of (Ga, In) N and
ferroelectric alloys. The microscopic origins for this huge enhancement in
the piezoelectric behavior in Sc-low and Sc-intermediate alloys and the role
of each atom are revealed and discussed. 相似文献
14.
Pramod Bhatt E. Carlegrim A. Kanciurzewska M. P. de Jong M. Fahlman 《Applied Physics A: Materials Science & Processing》2009,95(1):131-138
Thin film iron-tetracyanoethylene Fe(TCNE)
x
, x∼2, as determined by photoelectron spectroscopy, was grown in situ under ultra-high vacuum conditions using a recently developed
physical vapor deposition-based technique for fabrication of oxygen- and precursor-free organic-based molecular magnets. Photoelectron
spectroscopy results show no spurious trace elements in the films, and the iron is of Fe2+ valency. The highest occupied molecular orbital of Fe(TCNE)
x
is located at ∼1.7 eV vs. Fermi level and is derived mainly from the TCNE− singly occupied molecular orbital according to photoelectron spectroscopy and resonant photoelectron spectroscopy results.
The Fe(3d)-derived states appear at higher binding energy, ∼4.5 eV, which is in contrast to V(TCNE)2 where the highest occupied molecular orbital is mainly derived from V(3d) states. Fitting ligand field multiplet and charge
transfer multiplet calculations to the Fe L-edge near edge X-ray absorption fine structure spectrum yields a high-spin Fe2+ (3d6) configuration with a crystal field parameter 10Dq∼0.6 eV for the Fe(TCNE)
x
system. We propose that the significantly weaker Fe-TCNE ligand interaction as compared to the room temperature magnet V(TCNE)2 (10Dq∼2.3 eV) is a strongly contributing factor to the substantially lower magnetic ordering temperature (T
C
) seen for Fe(TCNE)
x
-type magnets. 相似文献
15.
The absorption spectra, fluorescence spectrum and fluorescence decay curve of Nd3+ ions in CaNb2O6 crystal were measured at room temperature. The peak absorption cross section was calculated to be 6.202×10−20 cm2 with a broad FWHM of 7 nm at 808 nm for E//a light polarization. The spectroscopic parameters of Nd3+ ions in CaNb2O6 crystal have been investigated based on Judd-Ofelt theory. The parameters of the line strengths Ω
t
are Ω
2=5.321×10−20 cm2,Ω
4=1.734×10−20 cm2,Ω
6=2.889×10−20 cm2. The radiative lifetime, the fluorescence lifetime and the quantum efficiency are 167 μs, 152 μs and 91%, respectively. The fluorescence branch ratios are calculated to be β
1=36.03%,β
2=52.29%,β
3=11.15%,β
4=0.533%. The emission cross section at 1062 nm is 9.87×10−20 cm2. 相似文献
16.
Y. Qu S. L. Ban 《The European Physical Journal B - Condensed Matter and Complex Systems》2009,69(3):321-329
Based on the dielectric continuum phonon model, uniaxialmodel and force balance equation the mobility of two dimensional electrongas in wurtzite AlxGa1-xN/GaN/AlxGa1-xN quantum wells isdiscussed theoretically within the temperature range dominated by opticalphonons. The dependences of the electron mobility on temperature, Al molarfraction and electron sheet density are presented including hydrostaticpressure effect. The built-in electric field is also taken into account. Itis found that under normal pressure the main contribution to the mobility isfrom the scattering of interface optical phonons in narrow (for well widthd < 12 Å) and wide (for d > 117 Å and d > 65 Å for finitelythick barriers and infinitely thick ones, respectively) wells, whereas thatis from the scattering of confined optical phonons in a well with anintermediate width. It is shown that the electron mobility decreases withincreasing Al molar fraction and temperature, whereas increases obviouslywith increasing electron sheet density. The theoretical calculated electronmobility is 978 cm2/V?s which is higher than an available experimentaldata 875 cm2/V?s when x equals to 0.58 at room temperature. Theresults under hydrostatic pressure considering the modification of strainindicate that the mobility increases slightly as hydrostatic pressureincreases from 0 to 10 GPa. 相似文献
17.
Simultaneous excitation of cavity resonance (CR) and surface plasmon resonance (SPR) was observed in the angular spectrum
by substituting Ag/Al2O3/Ag layers for the metal film in a Kretschmann structure. Two reflective valleys, elicited respectively by CR and SPR, appeared
at different positions in the angular spectrum. The former is the sum of enhanced transmission of CR and absorption of the
metal, expressed in the reflection spectrum and extremely insensitive to the changes of the surface environment (refractive
index). The latter behavior is like that when two metal films are stuck together: it has almost the same resonance depth and
width, and is extremely sensitive to the changes of the surface environment. Moreover, two SPR peaks could be excited simultaneously
at one angle but with different wavelengths in the frequency spectrum, which is not seen in traditional Kretschmann structures. 相似文献
18.
Hao Wang Ying Chen Yasunori Kaneta Shuichi Iwata 《The European Physical Journal B - Condensed Matter and Complex Systems》2007,59(2):155-165
The Si3N4 and Ge3N4 are important
structural ceramics with many applications because of their
attractive high temperature and oxidation resistant properties. The
high-pressure and high-temperature spinel phases of these two
materials were noticed to have wide, direct electronic band gaps.
Other single and double spinel nitrides formed from IVA and IVB
group elements have also attracted much attention. Present research
focuses on selecting a special substance with promising optical
properties and stability besides the attractive electronic
properties. The formation energies of spinel nitrides are calculated
and stabilities of a group of spinel nitrides are discussed, the
structural and electronic properties of them are investigated in
detail. By random phase approximation (RPA), the optical properties
of spinel nitrides are researched. We obtain that
γ-SiGe2N4 has some promising properties with
potential technological applications from various aspects. The band
transitions which contribute most to the peak of ε2
have been identified. An assumption is proposed to raise the peak of
ε2. 相似文献
19.
Syed B. Qadri Anthony Garzarella Terrence Wieting Dong Ho Wu Nadeemullah A. Mahadik 《Applied Physics A: Materials Science & Processing》2009,94(4):1011-1013
Sr0.75Ba0.25NbO3 (SBN-75) has the tungsten-bronze structure with a tetragonal unit cell and exhibits electro-optic properties that are important
for sensors. Due to its quaternary nature, its structural uniformity, integrity, and homogeneity become important for these
applications. In this paper, we present high-resolution X-ray diffraction studies of the crystalline quality and lattice parameter
variation across the surface of single crystals of SBN-75. Using rocking curves, topographs, and point-wise measurements of
lattice parameters, we show that these crystals have a high degree of crystalline quality and microscopic homogeneity for
any electro-optic application. 相似文献
20.
F. Guo J. Ru H. Li N. Zhuang B. Zhao J. Chen 《Applied physics. B, Lasers and optics》2009,94(3):437-441
Lithium terbium molybdate (LiTb(MoO4)2) single crystal was grown by the Czochralski method. The lattice parameters of the crystal were determined by X-ray diffraction
analysis. The absorption coefficient and the Faraday rotation spectrum (B=1.07 T) were investigated at wavelengths of 400–1500 nm at room temperature. Verdet constants of LiTb(MoO4)2 crystal at 532-, 633- and 1064-nm wavelengths were measured by the extinction method. The results show that LiTb(MoO4)2 crystal has a larger magneto-optical figure of merit than that of terbium gallium garnet at wavelengths of 600–1500 nm. 相似文献