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1.
Ab initio calculations were performed to investigate electronic and elastic properties of the newly discovered 7.5 K superconductor:
layered Nb2InC. As a result, electronic bands, total and site-projected l—decomposed density of states at the Fermi level, shape of the Fermi surface for Nb2InC were obtained for the first time. Besides, independent elastic constants, bulk modulus, compressibility, shear modulus,
Young’s modulus, Poisson’s ratio together with the elastic anisotropy parameters and indicator of brittle/ductile behavior
of Nb2InC were evaluated and analyzed in comparison with the available data. 相似文献
2.
J.-E.?J?rgensen T. C.?Hansen 《The European Physical Journal B - Condensed Matter and Complex Systems》2010,78(4):411-415
The crystal structure of BaFe2As2 was studied
by high-pressure neutron powder diffraction in the pressure range from
ambient to 6.5 GPa as well as in the temperature range from 12 K to 293 K at
4.4 GPa and no pressure or temperature induced phase changes were observed.
The compression mechanism of BaFe2As2 was found to be anisotropic
as the a- and c-axes are reduced by 2.49 and 3.66%, respectively at 6.5
GPa. Within the FeAs layers the Fe-As and Fe-Fe bonds decrease by 2.49 and
3.66%, respectively. The Ba-As distance decreases by 3.70% while the
As-As inter-atomic distance along the c-axis exhibits a complex pressure
dependence. The bulk modulus B
0 and its pressure derivative B
0' were
determined to be B
0 = 59(2) GPa and B
0' = 6.1(7) at ambient
temperature. 相似文献
3.
Z. A. Kazei V. V. Snegirev A. S. Andreenko L. P. Kozeeva 《Journal of Experimental and Theoretical Physics》2011,113(2):245-250
The elastic properties of rare-earth cobaltites RBaCo4O7 (R = Y, Tm-Lu) have been experimentally studied in the temperature range of 80–300 K. The strong softening of the Young modulus
ΔE(T)/E
0 ≈ −(0.1–0.2) of cobaltites with Lu and Yb ions has been revealed, which is due to the instability of the crystal structure
upon cooling and is accompanied by an inverse jump at the second-order structural phase transition. The softening of the Young
modulus and the jump at the phase transition decrease by an order of magnitude and the transition temperature T
s and hysteresis ΔT
s increase from a compound with Lu to that with Tm. A large softening of the Young modulus at the structural transition in
Lu- and Yb cobaltites indicates that the corresponding elastic constant goes to zero, whereas this constant in Tm cobaltite
is not a “soft” mode of the phase transition. It has been found that the structural phase transition in Lu- and Yb cobaltites
is accompanied by a large absorption maximum at the phase transition point and an additional maximum in the low-temperature
phase and absorption anomalies in Tm cobaltite is an order of magnitude smaller. 相似文献
4.
D. P. Kozlenko N. T. Dang Z. Jirák S. E. Kichanov E. V. Lukin B. N. Savenko L. S. Dubrovinsky C. Lathe C. Martin 《The European Physical Journal B - Condensed Matter and Complex Systems》2010,77(3):407-411
The crystal and magnetic structures of Pr0.15Sr0.85MnO3
manganite have been studied by means of powder X-ray and neutron diffraction
in the temperature range 10–400 K at high external pressures up to 55 and 4 GPa, respectively. A structural phase transition
from cubic to tetragonal
phase upon compression was observed, with large positive pressure
coefficient of transition temperature dT
ct
/dP = 28(2) K/GPa. The C-type
antiferromagnetic (AFM) ground state is formed below T
N
≈ 260 K
at ambient pressure. While at ambient pressure the structural and magnetic
transition temperatures are close, T
ct
~ T
N
, upon compression
they become decoupled with T
N
≪ T
ct
due to much weaker
T
N
pressure dependence with coefficient dT
N
/dP = 3.8(1) K/GPa. 相似文献
5.
Yu. F. Markov E. M. Roginskii 《Bulletin of the Russian Academy of Sciences: Physics》2011,75(10):1317-1323
The Raman spectra of mixed Hg2(Br,I)2 and Hg2(Cl,Br)2 crystals were investigated. The multimode behavior of optical vibrations induced by presence of three types of molecules
(Hg2
Hal′2, Hg2
Hal″2 and Hg2
Hal′Hal″) in the crystals was observed experimentally and is discussed theoretically. Phase transition effects such as soft modes,
density of states, IR vibration branches, and anti- and ferroelectric nanoclusters induced by polar Hal′-Hg-Hg-Hal″ molecules and their immediate environment, were observed in the Raman spectra. 相似文献
6.
Magnetic and kinetic properties as well as transmission and absorption spectra of Hg
1−x−y
Mn
x
Fe
ySe (0.09 ≤ x ≤ 0.099 and 0.001 ≤ y ≤ 0.01) crystals are investigated at H ≈ 0.5–6 kOe in the temperature range T = 77–300
K. The band parameters are determined on the basis of experimental data. It is found that in the crystals under study at T
≈ 300 K, electron scattering by polar optical phonons dominates, direct optical band-to-band transitions occur, and replacement
of a part of Mn atoms by Fe for x + y = 0.1 results in an increase in Eg
op with Fe content.
__________
Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 3, pp. 35–39, March, 2007. 相似文献
7.
Yu. F. Markov E. M. Roginskii D. Wallacher 《Bulletin of the Russian Academy of Sciences: Physics》2010,74(9):1198-1202
The rhombic splitting of basal plane reflections and the thermal behavior of fundamental and diffuse reflections from X-points of the Brillouin zone characterizing the behavior of an order parameter and its fluctuations, respectively, were studied
in polycrystalline Hg2Cl2 and Hg2Br2 samples. In the case of polycrystalline samples, a strong broadening of phase transition effects was observed, due to damaged
surface layers and elastic and plastic stress fields inducing order parameter fluctuations over a wide temperature range. 相似文献
8.
A. Yu. Mollaev I. K. Kamilov R. K. Arslanov T. R. Arslanov U. Z. Zalibekov V. M. Novotortsev S. F. Marenkin 《JETP Letters》2010,91(9):478-480
The magnetic susceptibility χ/χ0 and the longitudinal Δρ
zz
/ρ0 and transverse Δρ
xx
/ρ0 magnetoresistances have been measured as functions of the hydrostatic pressure P ≤ 7 GPa at room temperature in the high-temperature ferromagnetic semiconductor Cd0.7Mn0.3GeAs2 with a chalcopyrite structure and the Curie temperature T
c = 355 K. A pressure-induced metamagnetic transition from the low-magnetization state to the high-magnetization state has
been observed in Cd0.7Mn0.3GeAs2 near the magnetic ordering temperature. This transition is accompanied by the hysteresis of the magnetic susceptibility and
magnetoresistance. 相似文献
9.
Y. Xiao Y. Su C. M. N. Kumar C. Ritter R. Mittal S. Price J. Perßon Th. Brückel 《The European Physical Journal B - Condensed Matter and Complex Systems》2011,82(2):113-121
The physical and structural properties of Fe1.11Te and
Fe1.11Te0.5Se0.5 have been investigated by means of
X-ray and neutron diffraction as well as physical property
measurements. For the Fe1.11Te compound, the structure
distortion from a tetragonal to monoclinic phase takes place at 64 K
accompanied with the onset of antiferromagnetic order upon cooling.
The magnetic structure of the monoclinic phase was confirmed to be
of antiferromagnetic configuration with a propagation vector
k = (1/2, 0, 1/2) based on Rietveld refinement of neutron
powder diffraction data. The structural/magnetic transitions are
also clearly visible in magnetic, electronic and thermodynamic
measurements. For superconducting Fe1.11Te0.5Se0.5
compound, the superconducting transition with T
c
= 13.4 K
is observed in the resistivity and ac susceptibility measurements.
The upper critical field H
c2 is obtained by measuring
the resistivity under different magnetic fields. The Kim’s critical
state model is adopted to analyze the temperature dependence of the
ac susceptibility and the intergranular critical current density is
calculated as a function of both field amplitude and temperature.
Neutron diffraction results show that
Fe1.11Te0.5Se0.5 crystalizes in tetragonal structure
at 300 K as in the parent compound Fe1.11Te and no structural
distortion is detected upon cooling to 2 K. However an anisotropic
thermal expansion anomaly is observed around 100 K. 相似文献
10.
A. Bouhemadou Y. Al-Douri R. Khenata K. Haddadi 《The European Physical Journal B - Condensed Matter and Complex Systems》2009,71(2):185-194
We have investigated the structural, elastic, electronic, optical and
thermal properties of c-SiGe2N4 by using the ultrasoft
pseudopotential density functional method within the generalized gradient
approximation. The calculated structural parameters, including the lattice
constant, the internal free parameter, the bulk modulus and its pressure
derivative are in agreement with the available data. The independent elastic
constants and their pressure dependence, calculated using the static finite
strain technique, satisfy the requirement of mechanical stability,
indicating that c-SiGe2N4 compound could be stable. We derive the
shear modulus, Young’s modulus, Poisson’s ratio and Lamé’s coefficients
for ideal polycrystalline c-SiGe2N4 aggregate in the framework of
the Voigt-Reuss-Hill approximation. We estimate the Debye temperature of
this compound from the average sound velocity. Band structure, density of
states, Mulliken charge populations and pressure coefficients of energy band
gaps are investigated. Furthermore, in order to understand the optical
properties of c-SiGe2N4, the dielectric function, refractive index,
extinction coefficient, optical reflectivity and electron energy loss are
calculated for radiation up to 40 eV. Thermal effects on some macroscopic
properties of c-SiGe2N4 are predicted using the quasi-harmonic
Debye model in which the lattice vibrations are taken into account. We have
obtained successfully the variations of the primitive cell volume, volume
expansion coefficient, heat capacities and Debye temperature with pressure
and temperature in the ranges of 0–40 GPa and 0–2000 K. For the first
time, the numerical estimates of the elastic constants and related
parameters, and the thermal properties are performed for
c-SiGe2N4. 相似文献
11.
Yu. F. Markov E. M. Roginskii A. S. Yurkov 《Journal of Experimental and Theoretical Physics》2012,114(2):288-295
Information is obtained about the temperature behavior of the order parameter of a phase transition by theoretical and experimental
investigation of odd (acoustic and IR-active) phonons that appear in the Raman scattering spectra from the X points of the Brillouin zone (BZ) boundary in the paraphase of Hg2Cl2 crystals and are induced by the phase transition, unit-cell doubling, and the X → Γ folding in the BZ. The relevant critical exponents are determined, whose values are in agreement with the results of
X-ray diffraction measurements and, within the Landau phenomenological theory of phase transitions, indicate that the phase
transition in these crystals is close to the tricritical point. 相似文献
12.
V. Kusigerski D. Markovic V. Spasojevic M. Tadic M. Zentkova M. Mihalik 《Journal of nanoparticle research》2010,12(4):1299-1306
Pressure effects on magnetic properties of two La0.7Ca0.3MnO3 nanoparticle samples with different mean particle sizes were investigated. Both the samples were prepared by the glycine-nitrate
method: sample S—as-prepared (10 nm), and sample S900—subsequently annealed at 900 °C for 2 h (50 nm). Magnetization measurements revealed remarkable differences in magnetic properties
with the applied pressure up to 0.75 GPa: (i) for S sample, both transition temperatures, para-to-ferromagnetic T
C = 120 K and spin-glass-like transition T
f = 102 K, decrease with the pressure with the respective pressure coefficients dT
C/dP = −2.9 K/GPa and dT
f/dP = −4.4 K/GPa; (ii) for S900 sample, para-to-ferromagnetic transition temperature T
C = 261 K increases with pressure with the pressure coefficient dT
C/dP = 14.8 K/GPa. At the same time, saturation magnetization M
S recorded at 10 K decreases/increases with pressure for S/S900 sample, respectively. Explanation of these unusual pressure effects on the magnetism of sample S is proposed within the scenario
of the combined contributions of two types of disorders present in the system: surface disorder introduced by the particle
shell, and structural disorder of the particle core caused by the prominent Jahn–Teller distortion. Both disorders tend to
vanish with the annealing of the system (i.e., with the nanoparticle growth), and so the behavior of the sample S900 is similar to that previously observed for the bulk counterpart. 相似文献
13.
The layered LiNi0.5Mn0.47Al0.03O2 was synthesized by wet chemical method and characterized by X-ray diffraction and analysis of magnetic measurements. The
powders adopted the α-NaFeO2 structure. This substitution of Al for Mn promotes the formation of Li(Ni0.472+Ni0.033+Mn0.474+Al0.033+)O2 structures and induces an increase in the average oxidation state of Ni, thereby leading to the shrinkage of the lattice
unit cell. The concentration of antisite defects in which Ni2+ occupies the (3a) Li lattice sites in the Wyckoff notation has been estimated from the ferromagnetic Ni2+(3a)–Mn4+(3b) pairing observed below 140 K. The substitution of 3% Al for Mn reduces the amount of antisite defects from 7% to 6.4–6.5%.
The analysis of the magnetic properties in the paramagnetic phase in the framework of the Curie–Weiss law agrees well with
the combination of Ni2+ (S = 1), Ni3+ (S = 1/2) and Mn4+ (S = 3/2) spin-only values. Delithiation has been made by the use of K2S2O8. According to this process, known to be softer than the electrochemical one, the nickel ions in the (3b) sites are converted into Ni4+ in the high spin configuration, while Ni2+(3a)–Mn4+(3b) ferromagnetic pairs remain, as the Li+(3b) ions linked to the Ni2+(3a) ions in the antisite defects are not removed. The results show that the antisite defect is surrounded by Mn4+ ions, implying the nonuniform distribution of the cations in agreement with previous NMR and neutron experiments. 相似文献
14.
Zhi-Gang Wang 《The European Physical Journal C - Particles and Fields》2008,56(2):181-187
In this article, we calculate the strong coupling constants gBs0Bsη and gBs1B*sη with the light-cone QCD sum rules. Then we take into account the small η–π0 transition matrix according to Dashen’s theorem, and we obtain the small decay widths for the isospin violation processes
Bs0→Bsη→Bsπ0 and Bs1→Bs
*η→Bs
*π0. We can search the strange-bottomed (0+,1+) mesons Bs0 and Bs1 in the invariant Bsπ0 and B*
sπ0 mass distributions, respectively.
PACS 12.38.Lg; 13.25.Hw; 14.40.Nd 相似文献
15.
V. I. Gerasimova A. A. Antoshkov Yu. S. Zavorotny D. A. Lemenovskii 《Journal of Applied Spectroscopy》2012,79(2):203-210
Optical properties (photoluminescence and absorption) of Eu(bta)3(B) n (B = H2O or 1,10-phenanthroline) polycrystalline powders and fluoroacrylate polymers (FAPs) impregnated with these compounds using supercritical CO2 (SC CO2) were investigated. It was established that impregnation of Eu(bta)3phen into the FAPs using an SC CO2 solution was difficult to achieve. The type of B (ancillary ligand) and the polymer matrix were shown to influence the temperature quenching of photoluminescence of Eu3+ ions in the range 25–100°C. A comparative analysis of quantum yields (λex = 300 and 380 nm) and photoluminescence decay times (λex = 337.1 nm) for Eu(bta)3B n and for Eu(bta)3B n -doped FAPs was performed. 相似文献
16.
The effects accompanying the ferroelastic phase transition in Hg2Br2 polycrystalline samples are compared in an x-ray diffraction study with similar effects observed to occur in Hg2Br2 single crystals. In particular, an analysis is made of the “orthorhombic” splitting of the basal plane reflections and the behavior with temperature of the Bragg and diffuse reflections from the X points of the Brillouin zone, which characterize the behavior of the order parameter and its fluctuations, respectively. Polycrystalline samples exhibit strong smearing of the phase transition effects originating from the existence of damaged surface layers and elastic and plastic strain fields which induce order parameter fluctuations over a wide temperature range. 相似文献
17.
A. G. Razumnaya M. F. Kupriyanov Yu. V. Kabirov A. G. Rudskaya N. B. Kofanova 《Bulletin of the Russian Academy of Sciences: Physics》2011,75(8):1143-1145
Spontaneous deformation in the PbTi1 − x
Mn
x
O3 system at room temperature is found to decrease as x increases, indicating a drop in the temperature of the ferroelectric phase transition. 相似文献
18.
V. F. Agekyan N. N. Vasil’ev A. Yu. Serov N. G. Filosofov G. Karczewski 《Physics of the Solid State》2004,46(9):1776-1780
Emission spectra of three Cd0.6Mn0.4Te/Cd0.5Mg0.5Te superlattices with Cd0.6Mn0.4Te quantum-well (QW) widths of 7, 13, and 26 monolayers, respectively, and the same thickness (46 monolayers) of the Cd0.5Mg0.5Te barriers have been studied. The QW width affects the shape and spectral position of the Mn2+ intracenter luminescence (IL) band as a result of the crystal field being dependent on the position of the manganese ion with respect to the interface. Measured in identical experimental conditions, the exciton luminescence as compared to the IL is substantially higher in intensity in a QW than in a bulk CdMnTe crystal. Some samples of superlattices and bulk crystals exhibit, in addition to the conventional IL band near 2.0 eV, a weaker band at about 1.45 eV. This band apparently derives from intracenter transitions in the Mn2+ ions in the regions where the crystal lattice has the rock-salt rather than the conventional zinc blende structure. 相似文献
19.
Dinesh Varshney R. Sapkale Meenu Varshney 《Journal of Physics and Chemistry of Solids》2011,72(8):945-953
A theoretical study of the elastic properties in diluted magnetic semiconductors Hg1−xMnxS (x=0.02 and 0.07) using an effective interionic interaction potential (EIoIP) in which long-range Coulomb interactions, charge transfer mechanism (three body interaction) and the Hafemeister and Flygare type short-range overlap repulsion extending up to the second neighbor ions and the van der Waals (vdW) interaction is considered. Particular attention is devoted to evaluate Poisson's ratio ν, the ratio RS/B of S (Voigt averaged shear modulus) over B (bulk modulus), elastic anisotropy parameter, elastic wave velocity, average wave velocity and thermodynamic property as Debye temperature is calculated. By analyzing Poisson's ratio ν and the ratio RS/B we conclude that Hg1−xMnxS is brittle in zinc blende (B3). To our knowledge this is the first quantitative theoretical prediction of the pressure dependence of ductile (brittle) nature of Hg1−xMnxS compounds and still awaits experimental confirmations. 相似文献
20.
This paper addresses the synthesis structural and electrochemical properties of LiFe0.5Mn0.5PO4 electrode materials for Li-ion batteries. The charge–discharge reaction of Li/LiPF6-EC–DEC/LiFe0.5Mn0.5PO4 cell carried out at the 1-C rate shows a capacity retention of 128 mAh/g. The local structure of the delithiated Li
x
Fe0.5Mn0.5PO4 phases have been studied by Fourier transform infrared spectroscopy and magnetometry. Spectral features indicate that the
structure of the delithiated phase remains in the orthorhombic system. The compositional dependence of the magnetic moment
is found to be in quantitative agreement with the theoretical value predicted for oxidation of M
2+ ions in the high spin state.
Paper presented at the 11th Euro-Conference on Science and Technology of Ionics, Batz-sur-Mer, France, 9–15 Sept. 2007 相似文献