Phonon density of states of V3Si

The phonon density of states of V₃Si at 300°K has been calculated from a microscopic model. It exhibits three pronounced peaks, in qualitative agreement with experimental results of Schweiss obtained from inelastic neutron scattering. By reducing the effective charges of both ions the agreement can be improved, but at the expense of agreement for the mode softening.     

Studies of high-temperature electron–phonon interactions with inelastic neutron scattering and first-principles computations

Several recent studies of phonons combining inelastic neutron scattering and first-principles calculations are summarized. Inelastic neutron scattering was used to measure the phonon densities of states of the A15 compounds V₃Si, V₃Ge, and V₃Co at temperatures from 10 K to 1273 K. It was found that phonons in V₃Si and V₃Ge, which are superconducting at low temperatures, exhibit an anomalous stiffening with increasing temperature, whereas phonons in V₃Co have a normal softening behavior. Additional measurements of the phonon DOS of BCC V alloys were performed, and it was found that a stiffening anomaly present in pure V is suppressed upon introduction of extra d-electrons by alloying. First-principles calculations of the electronic and phonon densities of states show that in both these systems, the anomalous phonon stiffening originates with an adiabatic electron–phonon coupling mechanism. The anomaly is caused by the thermally-induced broadening of sharp peaks in the electronic density of states, which tends to decrease the electronic density at the Fermi level. These results illustrate how the combined use of first-principles calculations and inelastic neutron scattering provides powerful insights into couplings of excitations in condensed-matter.     

Anisotropy of Hc2 in single crystal Nb3Sn and V3Si at high magnetic fields: Limitations of linear chain model

The anisotropy of H_c2 for single crystal Nb₃Sn and V₃Si in the low temperature tetragonal phase was measured in high magnetic fields. At ～ 8K, δ = [H_c2[100]-H_c2[110])/H_c2] ≈0.05 for Nb₃Sn and δ ≈ 0.02 for V₃Si. The data do not show evidence of a highly anisotropic Fermi surface for Nb₃Sn or V₃Si.     

Specific heat of a transforming V3Si crystal

The specific heat of a transforming V₃Si crystal in the normal, mixed, and superconducting states has been measured from 6 to 30K in zero and 52.3 kG magnetic fields. An analysis has been carried out in a self-consistent way based on the second-order phase transition from the normal to the superconducting state in zero magnetic field. Various physical parameters characterizing the superconducting and normal states are derived from the thermodynamics and the BCS weak coupling theory. The most important parameter obtained in this analysis is 2Δ(0)/kT_c = 3.46, which indicates a weak coupling in our V₃Si sample.     

Silicon L2,3VV Auger lineshape and oxygen chemisorption study of Pd4Si

The SiL_2,3VV Auger Lineshape for Pd₄Si was measured and found to be in good agreement with the self-fold of the Si partial density of states model calculated by Riley et al. Oxygen chemisorption altered both the Auger lineshape and the HeI photoemission spectrum, especially near the Fermi energy.     

X-ray emission spectra and electron structure of neutron irradiated V3Si

The results of the X-ray VKβ₅ emission spectra of V₃Si irradiated with fast neutrons are reported. A comparison with the spectrum for unirradiated V₃Si as well as with cluster calculations suggested that the changes observed in the electron structure of irradiated V₃Si result from antisite defects and inhomogeneous atomic distribution.     

The sputtering of high Tc A15 Nb3Si and V3Ge

We report some initial results on the preparation of A15 Nb₃Si and V₃Ge using a getter sputtering technique. Under sufficiently clean conditions we observe an increase in the superconducting transition temperature. DC onsets in excess of 14 and 11 K have been observed for Nb₃Si and V₃Ge respectively. In each case a positive identification of the A15 phase has been made.     

Experimental proof for a quasi-one-dimensional band structure of V3Si

A positron annihilation experiment on V₃Si in the [100] direction is presented. It shows that the Fermi surface (FS) contains planar sections, proving the q-1-D nature of the electronic band structure. One possible way to account for the positions of the planar sections, is by a band structure with a FS at $\text{～ 0.9}\text{π}\text{a}$, belonging to the σ-band (m_l = 0) and a δ₂-band (m_l = ±2) with a density of states peak just below the Fermi level, which yields planar sections of the FS at $\text{～ 0.2}\text{π}\text{a}$ and $\text{～ 0.6}\text{π}\text{a}$, in agreement with a LCAO calculation.     

Contribution to the determination of the Fermi surface of V3Si by positron annihilation

The angular correlation of the positron annihilation radiation has been measured with a bi-dimensional apparatus in the (100) and (110) planes of V₃Si. The main features of the Fermi Surface are determined.     

Magnetic properties of Mn3Si from first-principles studies

The Heusler compound Mn₃Si, the antiferromagnet in the Mn-based class of Heuslers which contains several conventional and half-metallic ferromagnet, shows a peculiar stability of its magnetic order in high magnetic fields. We investigated the electronic and magnetic properties of Mn₃Si by band structure calculations based on the density functional theory. The minority bands of Mn₃Si in the spin polarized state are gapped at the Fermi level, which shows a half-metallic behavior of Mn₃Si.     

The electronic structure of hypothetical Nb3Si and V3In

Self-consistent LMTO (Linear Muffin Tin Orbital) band calculations have been performed for Nb₃Si and V₃In. Calculated pressures show agreement with the results from existing Nb₃X and V₃X compounds, when the lattice parameters are 5.125 and 5.025 Å (± 0.025 Å) respectively. At these lattice dimensions, the superconducting transition temperatures are predicted to be approximately 18 K for Nb₃Si and 31 K for V₃In.     

Structural, electronic, elastic and thermal properties of Mg2Si

First-principles calculations of the lattice parameter, electron density maps, density of states and elastic constants of Mg₂Si are reported. The lattice parameter is found to differ by less than 0.8% from the experimental data. Calculations of density of states and electron density maps are also performed to describe the orbital mixing and the nature of chemical bonding. Our results indicate that the bonding interactions in the Mg₂Si crystal are more covalent than ionic. The quasi-harmonic Debye model, by means of total energy versus volume calculations obtained with the plane-wave pseudopotential method, is applied to study the elastic, thermal and vibrational effects. The variations of bulk modulus, Grüneisen parameter, Debye temperature, heat capacity C_v, C_p and entropy with pressure P up to 7 GPa in the temperature interval 0-1300 K have been systemically investigated. Significant differences in properties are observed at high pressure and high temperature. When T<1300 K, the calculated entropy and heat capacity agree reasonably with available experimental data. Therefore, the present results indicate that the combination of first-principles and quasi-harmonic Debye model is an efficient approach to simulate the behavior of Mg₂Si.     

Heat capacity measurements and phase transitions in V3Si

The superconducting transition temperatures of both cubic and tetragonal phases of V₃Si have been observed unambigously for the first time, by heat capacity measurements based on steady state calorimetry technique. They are separated by about 1°K. In pressed powder compacts of V₃Si, another superconducting phase due to residual stress is found to occur with a transition temperature near 8°K.     

Radiation damage in the non-metal sublattices of V3Ge and V3Si single crystals

Channeling measurements on V₃Ge and V₃Si single crystals, which have been irradiated with He-ions, revealed a considerable narrowing of the angular yield curves for the B-atom sublattices. Analysing the data with a computer simulation, the best agreement with the experiment was achieved by adding a static contribution to the thermal vibration amplitudes. After irradiation with He-fluences, which cause a saturation in the degradation of the superconducting transition temperature in the V₃Ge and V₃Si films, it was concluded that the average static displacement amplitude was 0.006 nm for the Ge-atoms and 0.01 nm for the Si-atoms.     

Grüneisen parameter and thermal expansion of V3Si and V3Ge

The Grüneisen parameter and lattice thermal expansion of the A-15 compounds V₃Si and V₃Ge at room temperature are evaluated on the basis of the method due to Brugger and Fritz [1] from the third order elastic constants reported earlier [2]. The calculated values are compared with available experimental values and are found to fit satisfactorily.     

Elastic constants of Cr3Si

Elastic constants of Cr₃Si have been measured on single crystals oriented along [110] and [100] as a function of temperature between 4.2 and 300 K. Their magnitudes at 4.2 K are in unit of 10¹¹ Nm^-2C₄₄ = 1.32C' = (C₁₁?C₁₂)/2 = 1.58B = 1.99 There is no peculiar behaviour as a function of temperature.     

Magnetic properties and electronic structure of GdNi4Si compound

Electronic structure of the ternary GdNi₄Si compound, crystallizing in hexagonal CaCu₅ structure (P6/mmm space group) was studied by magnetic measurements, X-ray photoelectron spectroscopy (XPS) and ab initio calculations. Core levels and valence band were investigated. The valence band of the XPS spectra is determined mainly by the Ni(3d) and Gd(4f) bands. The peaks’ positions are in good agreement with binding energies of a metallic gadolinium and nickel. The experimental valence band spectrum as well as the calculated density of states exhibit the domination of the Ni(3d) states in region from −4 eV to the Fermi level.     

铁基Heusler合金Fe2Co1-xCrxSi的结构、磁性和输运性质的研究

基于多种实验手段和能带计算的方法, 对四元合金Fe₂Co_1-xCr_xSi的晶体结构、 磁性、输运性质及能带结构进行了研究. 研究发现, 随着Cr的增加, 合金Fe₂Co_1-xCr_xSi保持了高度有序结构, 逐渐从Hg₂CuTi结构的Fe₂CoSi 过渡到L2₁结构的Fe₂CrSi; 由于次晶格网络的破坏, 居里温度逐渐下降; 系列合金的分子磁矩呈现线性下降, 符合半金属特性; 剩余电阻比率与原子占位有序程度密切相关, 呈现两端大、 中间小的特点. 在Cr替代Co的过程中, 材料半金属能隙逐渐打开, 表现半金属特征. 同时费米能级从Fe₂CoSi半金属能隙的价带顶上移至Fe₂CrSi能隙的导带底. 最大的能隙宽度出现在x= 0.75处, 这表明四元合金有可能成为具有更高自旋极化率和更强抗干扰能力的自旋电子学材料.     

First order phase transition in V3Si

Thermal expansion measurements on a single crystal of V₃Si for the first time give evidence that the low temperature structural transition is of first order. The associated relative volume change is of the order of 10^-5.     

The elastic constants of V2O3 in the insulating phase

The initial slopes of the acoustic phonon dispersion curves in (V_0.98Cr_0.02)₂O₃ have been measured at room temperature in several of the high symmetry directions by inelastic neutron scattering. From these data several sound velocities and four independent elastic constants have been determined. Although the Cr doped specimen is in the insulating phase and pure V₂O₃ is metallic, these results are in good agreement with recent data (1) obtained by ultrasonic measurements on pure V₂O₃.