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1.
H. Wang X.-Y. Kuang A.-J. Mao X.-F. Huang 《The European Physical Journal B - Condensed Matter and Complex Systems》2007,56(1):1-5
We perform ab initio calculations using a pseudo-potential plane-wave method
based on density functional theory, within the local density approximation and generalized gradient approximation, in order
to determine and predict the pressure dependence of structural and elastic properties of spinel compounds: MgAl2O4, MgGa2O4 and MgIn2O4. The
results are in agreement with the available experimental data and other theoretical calculations. 相似文献
2.
Elastic and brittle properties of the B2-MgRE (RE = Sc,Y, Ce,Pr,
Nd,Gd, Tb,Dy, Ho,Er) intermetallics
Y. Wu W. Hu 《The European Physical Journal B - Condensed Matter and Complex Systems》2007,60(1):75-81
The brittle and elastic properties of the B2-MgRE (RE = Sc, Y, Ce, Pr, Nd, Gd, Tb, Dy, Ho, Er) intermetallics have been investigated
using
first-principles density functional calculations. The calculated equilibrium
lattice constants and enthalpies of formation are in overall agreement with
the available experiment and theoretical results. The related physical
properties of those compounds are compared with that of ductile YCu. The
Fermi energy occurs above a peak in the DOS for B2-MgRE intermetallics,
whereas for ductile YCu the Fermi energy occurs near a minimum in the DOS.
For B2-YCu, the partial density of states of d-states at the Fermi energy is
low, while for B2-MgRE the RE d-states are partially occupied, indicating
their important roles in the directional bonding for this material. The
Cauchy pressure (C12-C44) and the ratio of bulk to shear modulus
B/G are used to assess the brittle/ductile behavior of B2-MgRE and YCu
compounds. It can be concluded that the B2-MgRE alloys have brittle
behavior. MgSc is the most brittle, and MgHo is the least brittle amongst
those alloys. 相似文献
3.
A. Bouhemadou 《Physica B: Condensed Matter》2008,403(17):2707-2713
Using first-principles calculations, we have studied the structural and elastic properties of M2SnC, with M=Ti, Zr, Nb and Hf. Geometrical optimization of the unit cell is in good agreement with the available experimental data. The effect of high pressures, up to 20 GPa, on the lattice constants shows that the contractions along the a-axis were higher than those along the c-axis. We have observed a quadratic dependence of the lattice parameters versus the applied pressure. The elastic constants and their pressure dependence are calculated using the static finite strain technique. A linear dependence of the elastic stiffnesses on the pressure is found. We derived the bulk and shear moduli, Young's moduli and Poisson's ratio for ideal polycrystalline M2SnC aggregates. We estimated the Debye temperature of M2SnC from the average sound velocity. This is the first quantitative theoretical prediction of the elastic properties of Ti2SnC, Zr2SnC, Nb2SnC, and Hf2SnC compounds. 相似文献
4.
M. Iuga G. Steinle-Neumann J. Meinhardt 《The European Physical Journal B - Condensed Matter and Complex Systems》2007,58(2):127-133
Athermal elasticity for some ceramic materials (α-Al2O3,
SiC (α and β phases), TiO2 (rutile and anatase),
hexagonal AlN and TiB2, cubic BN and CaF2, and monoclinic
ZrO2) have been investigated via density functional theory.
Energy-volume equation-of-state computations to obtain the zero pressure
equilibrium volume and bulk modulus as well as computations of the full
elastic constant tensor of these ceramics at the experimental zero pressure
volume have been performed. The present results for the single crystal
elasticity are in good agreement with experiments both for the aggregate
properties (bulk and shear modulus) and the elastic anisotropy. In contrast,
a considerable discrepancy for the zero pressure bulk modulus of some
ceramics evaluated from the energy-volume fit to the computational zero
pressure volume has been observed. 相似文献
5.
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
6.
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
7.
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
8.
Using ab initio calculations, we have studied the structural, electronic and elastic properties of M2SC, with M = Ti, Zr and Hf. Geometrical optimization of the unit cell are in good agreement with the available experimental data. The band structures show that all three materials are conducting. The analysis of the site and momentum projected densities shows that the bonding is achieved through a hybridization of M-atom d states with S and C-atom p states. The Md-Sp bonds are lower in energy and are stiffer than Md-Cp bonds. The elastic constants 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 M2SC aggregates. We estimated the Debye temperature of M2SC from the average sound velocity. This is a quantitative theoretical prediction of the elastic properties of Ti2SC, Zr2SC, and Hf2SC compounds, and it still awaits experimental confirmation. 相似文献
9.
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
10.
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
11.
First principle calculations of elastic properties under pressure of the filled tetrahedral semiconductors LiZnN, LiZnP and LiZnAs are presented, using the pseudo-potential plane-waves approach based on density functional theory, within the local density approximation. Elastic constants, bulk modulus, Young’s modulus and Poisson’s ratio are calculated at zero pressure. A linear dependence of the bulk modulus and elastic constants with applied pressure is found. As the experimental elastic constants are not available for LiZnX, we have also calculated the elastic constants of GaN, GaP and GaAs, the binary analogues of LiZnN, LiZnP and LiZnAs, respectively, for checking the reliability and accuracy of our predicted results for LiZnX. The obtained results agree well with the available experimental data. 相似文献
12.
Z. Lu Z. Yang 《The European Physical Journal B - Condensed Matter and Complex Systems》2008,63(4):455-460
First-principles electronic structure calculations of noble metals (NM=Pd, Pt)/Ce0.75Zr0.25O2 systems are presented. It is found that: the NM adatoms do not prefer to stay at the atop or the bridge sites of the cations
(Ce and Zr), but prefer to be adsorbed at or around the anion sites. The most preferable adsorption sites for both the Pd
and Pt adatoms are the O-bridge sites neighboring the Zr dopant. The Pt adatom show much stronger interaction with the Ce0.75Zr0.25O2(111) surface than does the Pd adatom. The interactions of the NM/Ce0.75Zr0.25O2(111) interfaces are stronger than those of the corresponding NM/ceria(111) interfaces. There are some metal induced gap states
(MIGS) appeared in the gaps of the NM/Ce0.75Zr0.25O2(111) interfaces, which are important to catalytic properties of the NM/Ce0.75Zr0.25O2(111) catalysts. 相似文献
13.
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
14.
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
15.
E. Krotscheck E. R. Hernández S. Janecek M. S. Kaczmarski R. Wahl 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2007,43(1-3):173-176
We present the implementation of a fast real-space
algorithm for density functional calculations for atomic
nanoclusters. The numerical method is based on a fourth-order
operator splitting technique for the solution of the Kohn-Sham
equation [1]. The convergence of the procedure is about one
order of magnitude better than that of previously used second-order operator
factorizations. The method has now been extended to deal with
non-local pseudopotentials of the Kleinman-Bylander [2]
type, permitting calculations for realistic systems, without
significantly degrading the convergence rate. We demonstrate the
convergence of the method for the examples C and C60 and
present examples of structure calculations of Na and Mg clusters. 相似文献
16.
M. Lemmer B. Hilling M. Wöhlecke M. Imlau A. A. Lebedev V. V. Bryksin M. P. Petrov 《The European Physical Journal B - Condensed Matter and Complex Systems》2007,60(1):9-14
The structural parameters and hydrostatic pressure coefficients of
CdSxTe1-x in the two phases, namely zinc-blende and NaCl as well
as the transition pressures from zinc-blende to NaCl structures at various S
concentrations are presented. The calculations are performed using the full
potential linearized augmented plane wave (FP-LAPW) method within the
density functional theory (DFT) in the local density approximation (LDA),
and two developed refinements, namely the generalized gradient approximation
(GGA) of Perdew et al. for the structural properties and
Engel-Vosko for the band structure calculations. Detailed
comparisons are made with published experimental and theoretical data and
show generally good agreement. The present results regarding the studied
quantities for compositions x in the 0–1 range (0 < x < 1) and for the NaCl
phase are predictions and may serve as a reference for experimental work. 相似文献
17.
Using first-principles density functional calculations, the effect of high pressures, up to 40 GPa, on the structural and elastic properties of ANCa3, with A = P, As, Sb, and Bi, were studied by means of the pseudo-potential plane-waves method. Calculations were performed within the local density approximation and the generalized gradient approximation for exchange-correlation effects. The lattice constants are in good 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 modulus, Poisson's ratio and Lamé's constants for ideal polycrystalline ANCa3 aggregates. By analysing the ratio between the bulk and shear moduli, we conclude that ANCa3 compounds are brittle in nature. We estimated the Debye temperature of ANCa3 from the average sound velocity. This is the first quantitative theoretical prediction of the elastic properties of PNCa3, AsNCa3, SbNCa3, and BiNCa3 compounds, and it still awaits experimental confirmation. 相似文献
18.
M2AlC phases, where M is a transition metal, are layered ternary compounds that possess unusual properties. In this paper, we have calculated the elastic properties of M2AlC, with M=Ti, V, Cr, Nb and Ta, by means of ab initio total energy calculations using the projector augmented-wave method. We have derived the bulk and shear moduli, Young's moduli and Poisson's ratio for ideal polycrystalline M2AlC aggregates. We have estimated the elastic modulus of Cr2AlC with 357.7 GPa while the values of all other phases are in the range 309±10 GPa. We suggest that this can be understood based on the calculated bond energies for the M-C bonds. Furthermore, our results indicate a profound elastic anisotropy of M2AlC even compared to materials with a well-established anisotropic character such as α-alumina. Finally, we have estimated the Debye temperatures of M2AlC from the average sound velocity. 相似文献
19.
G. Ugur N. Arıkan 《The European Physical Journal B - Condensed Matter and Complex Systems》2007,58(3):319-322
The structural and electronic properties of MgAuSn in the cubic
AlLiSi structure have been studied, using density functional theory
within the local density approximation. The calculated lattice
constant for MgAuSn is found to be in good agreement with its
experimental value. Our calculated electronic structure is also
compared in detail with a recent tight-binding. A
linear-response approach to density-functional theory is used to
calculate the phonon spectrum and density of states for MgAuSn. 相似文献
20.
A. H. Reshak Z. Charifi H. Baaziz 《The European Physical Journal B - Condensed Matter and Complex Systems》2007,60(4):463-468
We present the results of the ab initio theoretical study of the optical properties for PbFX (X = Cl, Br, I) compounds in its matlockite-type structure using the
full potential linearized augmented plane wave (FP-LAPW) method as
implemented in the WIEN2K code. We employed generalized gradient
approximation (GGA), which is based on exchange-correlation energy
optimization to calculate the total energy. Also we have used the
Engel-Vosko GGA formalism, which optimizes the corresponding potential for
band structure calculations. Our calculations show that the valence band
maximum (VBM) and conduction band minimum (CBM) are located at Z resulting
in a direct energy gap. We present calculations of the frequency-dependent
complex dielectric function ε( ω) and its
zero-frequency limit ε1 ( 0 ). We find that the
values of ε1 ( 0 ) increases with decreasing the
energy gap. The reflectivity spectra and absorption coefficient has been
calculated and compared with the available experimental data. The optical
properties are analyzed and the origin of some of the peaks in the spectra
is discussed in terms of the calculated electronic structure. 相似文献