Thermal expansion of lT-TaS2 and 2H-NbSe2

The thermal expansion of the a and c axes of lT-TaS₂ and of the a axis of 2H-NbSe₂ have been measured between 4 K and 360 K. Discontinuities in the lattice parameters of TaS₂ were observed at the known charge density wave phase transitions near 200 K and 352 K, and a new transition was found near 283 K. These results are used to estimate the entropy changes occurring at the phase transitions. At the charge density wave onset temperature in NbSe₂ we find an upper limit to any discontinuity in the a axis of 2 × 10^-7 and to any discontinuity in the expansion coefficient of 3 × 10^-7 K^-1.     

Anomalous resistivity of iodine-free 2H-NbSe2

Resistance ratios of crystals of 2H-NbSe₂ grown with and without iodine were measured over the temperature range 6K–40K. Iodine-free crystals had higher ratios than any NbSe₂ previously reported and exhibited an abrupt anomaly at the onset of the charge density wave phase. All crystals displayed a cubic temperature dependence of their resistivities below 18K.     

Angle-resolved photoemission spectra of 2H-NbSe2

Angle-resolved photoemission measurements have been made on the metallic layer compound 2H-NbSe₂. From the results, E vs k_∥ dispersion curves have been obtained along two principal symmetry directions in the Brillouin zone. The experimental energy bands are found to be in good agreement with the results predicted by one-dimensional density of initial states along k_⊥.     

Experimental investigation of superconductivity in 2H-NbSe2 single crystal

The basic quantities characterizing the superconducting behaviour of pure 2H-NbSe₂ single crystals have been determined from specific heat measurements, performed between 0.3 and 10 K in magnetic fields up to 55 KG. When Ti impurities are added, changes are observed both in the superconducting parameters and in the onset of charge density waves, strengthening the idea that a connection exists between the two phenomena.     

Intensity variations of angle-resolved photoemission spectra of 2H-NbSe2

Angle-resolved photoemission spectra of 2H-NbSe₂ are calculated on the one-step model with a single plane wave final state and within the constant matrix element approximation. The results are compared with the experimental spectra obtained for ?ω = 21.2 eV. It is found that the intensities of the observed peaks are predicted reasonably well by this model (especially by one-dimensional density of initial states along k_?).     

Electron diffraction study of the charge-density wave superlattice in 2H-NbSe2

In addition to the well-known 3a₀ CDW superlattice, we have observed in 2H-NbSe₂ a 2a₀ superlattice and a well-defined elliptical contour of diffuse intensity between the 3a₀ CDW spots. The 2a₀ superlattice is indicative of a CDW formation through the saddle-point nesting on the Fermi-surface.     

An electron diffraction evidence of charge density wave instability in 2H-NbSe2

A superlattice is observed by electron diffraction in 2H-NbSe₂ below the onset of charge density wave instability at 33.5 K.     

Elastic constants of 2H-MoS2 and 2H-NbSe2 extracted from measured dispersion curves and linear compressibilities

Recent neutron data on the dispersion curves and X-ray measurements of the linear compressibilities of the 2H polytypes of MoS₂ and NbSe₂ have been used to obtain approximate values of the five independent elastic constants of these materials. In the case of NbSe₂ sufficient information is available to over-determine the elastic constants and the results are self consistent within estimated uncertainties, although the uncertainties are especially large for c₃₃ and c₁₁. Additional related considerations such as Debye temperatures and model calculations of c₃₃, and c₄₄ are also made. It is found that there is significant and unexplained disagreement between the value of the low temperature specific heat Debye temperature of NbSe₂ and the value determined on the basis of the elastic constants, but that the model predictions of c₃₃ and c₄₄ are in satisfactory agreement with the values extracted from the neutron data for both MoS₂, and NbSe₂.     

Anomalous temperature dependence of the energy gap of AgGaS2

The lowest energy gap Eg of AgGaS₂ in the temperature range from 4.2 to 300° K was determined from the reflectivity, photoluminescence and absorption measurements. Below ～ 80° K the temperature coefficient of the energy gap is +6 × 10^-5eV/°K. Above ～80° K the sign of the coefficient reverses and the value is -1.8 × 10^-4eV/°K. The positive value is explained with the lattice dilation effect being the dominant mechanism for the energy gap variation at lower temperatures than ～80°K.     

Thermodynamic properties of superconducting 2H-NbSe2 exhibiting anisotropy and strong-coupling effect

A simple semi-empirical model which takes account of effects of the anisotropy and the strong coupling interaction in the expression of the energy gap together with the ellipsoidal energy spectrum is proposed to explain results of specific heat measurements on layer structure compound 2H-NbSe₂. The thermodynamic properties such as the electronic specific heat and the thermodynamic critical field deduced from this model give good agreements with experimental results.     

Superconducting energy gap in MgCNi3 single crystals

Even though MgCNi₃ contains large molar volume of magnetic Ni atoms it clearly shows superconductivity. The origin of superconductivity in this material has not yet been clarified. There is a lot of discrepancy in experimental results and physical interpretation where even unconventional pairing or a two-band model have been proposed for the system. All that is based on results obtained on polycrystalline samples. Here we present the first point-contact spectroscopy and ac-calorimetry measurements on the MgCNi₃ single crystals of very good quality. Measurements have been performed in the temperature range from 1.5 to 10 K and in magnetic fields up to 8 T. The temperature dependence of the energy gap of the system is presented and compared to the BCS model.     

Electronic energy band calculation in β-PbO2 comparison with SnO2 and GeO2 energy band structures

The energy band structure of β-PbO₂ is determined semi-empirically by the Kohn-Korringa-Rostoker method. It is believed to be the first PbO₂ calculated band structure that appears in literature. The direct band gap value that is obtained directly from this method is 2.7eV. It is lowered to the value of 1.6 eV which seems to be the most likely value of β-PbO₂ energy gaps that were already obtained. This energy band structure is compared with those of other oxides whose lattices belong to the same space group (D¹⁴_4h).     

A study of energy band gap versus temperature for Cu2ZnSnS4 thin films

The temperature dependent band gap energy of Cu₂ZnSnS₄ thin film was studied in the temperature range of 77-410 K. Various relevant parameters, which explain the temperature variation of the fundamental band gap, have been calculated using empirical and semi-empirical models. Amongst the models evaluated, the Varshni and Pässler models show the best agreement with experimental data in the middle temperature range. However, the Bose-Einstein model fits reasonably well over the entire temperature range evaluated. The calculated fitting parameters are in good agreement with the estimated value of the Debye temperature calculated using the Madelung-Einstein approximation and the Hailing method.     

Transverse mode formation time in pulsed CO2 lasers

Transverse mode formation dynamics were analyzed using a low-magnification (M = 1.32) positive-branch confocal unstable resonator in a high-energy pulsed CO₂ laser. The temporal behavior of mode formation was experimentally examined by observation of far-field burn pattern changes. Experiments agree with geometrical and computational results.     

First-principles calculation of defect formation energy in chalcopyrite-type CuInSe2, CuGaSe2 and CuAlSe2

In order to quantitatively evaluate the formation energies of Cu, In/Ga/Al and Se vacancies in chalcopyrite-type CuInSe₂ (CIS), CuGaSe₂ (CGS) and CuAlSe₂ (CAS), first-principles pseudopotential calculations using plane-wave basis functions were performed. All calculations were performed using a supercell with 64 atoms, which was eight times greater than the number of atoms in a primitive cell with eight atoms. The formation energies of point defects were calculated as a function of the atomic chemical potentials of constituent elements. Atomic arrangements around the vacancy were optimized allowing relaxation of the first- and second-nearest-neighbor atoms of the vacancy. The obtained results were as follows: (1) the formation energy of Cu vacancy was smaller than those of the other vacancies in CIS, CGS and CAS. Under the Cu-poor condition, the formation energy of Cu vacancy in CIS was lowest among those in them; (2) the formation energy of Se vacancy in CIS was relatively lower than those in CGS and CAS; (3) the formation energy of (2V_Cu+In_Cu) pair in CIS was greatly dependent on the chemical potential of the constituent elements, i.e. Cu, In and Se. On the other hand, the formation energies of (2V_Cu+Ga_Cu) in CGS and (2V_Cu+Al_Cu) in CAS were not largely dependent on the chemical potential of the constituent elements. Under the Cu-poor condition, the formation energy of (2V_Cu+In_Cu) pair in CIS was much lower than those of (2V_Cu+Ga_Cu) in CGS and (2V_Cu+Al_Cu) in CAS.     

Pb2，PdPb2分子的势能函数

采用Gaussian 98程序,运用B3LYP方法,对Pd和Pb原子采用收缩价基组LANL2DZ,对Pb₂和PdPb₂分子的微观结构进行了理论计算. 由于Pb₂分子离解后一个Pb原子处于基态,另一个Pb原子处于激发态,采用最小二乘法拟合Pb₂分子的势能函数,选用的函数形式为Murrell-Sorbie势能函数加上开关函数. 使用多体展式理论导出了势函数中的参数进而给出PdPb₂分子基态势函数的解析表达式,其势能面准确地复现了PdPb₂分子的两个稳定构型(C_2V和C_∞v)及其能量关系. 关键词： 2')" href="#">Pb₂ 2')" href="#">PdPb₂ 势能函数     

High field ESR measurements of spin gap system MCu2(PO4)2

Submillimeter and millimeter wave ESR measurements of spin gap systems SrCu₂(PO₄)₂ and PbCu₂(PO₄)₂, which have four kinds of dimers, have been performed to investigate the magnetic properties of spin gap systems using the pulsed magnetic field up to 35T. The observed ESR spectra of powder sample SrCu₂(PO₄)₂ show sharp and single peak in the temperature range from 4.2 to 80 K. The anisotropy of the g-values turned out to be very small compared to the usual anisotropic powder spectra of copper compounds. The dynamical properties will be discussed from the temperature dependence measurements.     

Transverse piezoelectric properties of KH2PO4 type crystals

It is shown that the anomalous temperature dependence of the transverse piozoelectric constant d₁₄ for KH₂PO₄ type crystals is the result of the antiferroelectric-like properties along the x-axis.     

Localized magnon gap modes in the 2-d Ising antiferromagnets K2CoF4 and Rb2CoF4

The defect (Mn²⁺,Ni²⁺,Fe²⁺) induced magnon gap modes in the layered antiferromagnets K₂CoF₄ and Rb₂CoF₄ were investigated with the methods of FIR absorption-and IR emission spectroscopy. The anisotropic exchange-parameters describing the strongly localized Mn²⁺ spin excitations far below the host lattice magnon band and the Ni²⁺ excitations in the vacinity of this band are presented. In the diluted system K₂Co_1-cMn_cF₄ localized Mn²⁺ cluster modes up to about C≈0.1 were observed. The excitation energy of these modes can only be explained by assuming an anisotropic Mn²⁺-Mn²⁺ exchange which is in contrast to the pure isomorphous system K₂MnF₄. In the spin mismatch system K₂CoF₄: Fe the magnetic moments of the isolated Fe²⁺ impurities are pulled from the plane perpendicular to the c-axis and aligned parallel to the easy axis of the magnetic crystal.     

Spin gap in quasi-one-dimensional S=3/2 antiferromagnet CoTi2O5

Quasi-one-dimensional(1D) antiferromagnets are known to display intriguing phenomena especially when there is a spin gap in their spin-excitation spectra. Here we demonstrate that a spin gap exists in the quasi-1D Heisenberg antiferromagnet CoTi₂O₅ with highly ordered Co²⁺/Ti⁴⁺ occupation, in which the Co²⁺ ions with S = 3/2 form a 1D spin chain along the a-axis. CoTi₂O₅ undergoes an antiferromagnetic transition at T