Gao Chun-Xiao

Theoretical Prediction for Structural Stabilities and Optical Properties of SrS, SrSe and SrTe under High Pressure

An investigation on the structural stabilities and electronic properties of SrX (X = S, Se and Te) under high pressure is conducted using the first-principles calculation based on density functional theory (DFT) with the plane wave basis set as implemented in the CASTEP code. Our results demonstrate that the sequence of the pressure-induced phase transition of the three compounds is the NaCl-type (B1) structure (Fm3m) to the CsCl-type (B2) structure (Pm3m). The phase transition and the metallization pressures are determined theoretically. The pressure effect on the optical properties is discussed. The results are compared with the previous calculations and experimental data.

Structural Transition of Gd2O3:Eu Induced by High Pressure

The structural transition of bulk and nano-size Gd2O3:Eu are studied by high pressure energy disperse x-ray diffraction (XRD) and high pressure photoluminescence. Our results show that in spite of different size of Gd2O3 particles, the cubic structure turns into a possible hexagonal one above 13.4 GPa. When the pressure is released, the sample reverses to the monoclinic structure. No cubic structure presents in the released samples. That is to say, the compression and relaxation of the sample leads to the cubic Gd2O3:Eu then turns into the monoclinic one.

Structural phase transformations of ZnS nanocrystalline under high pressure

In-situ energy dispersive x-ray diffraction on ZnS nanocrystalline was carried out under high pressure by using a diamond anvil cell. Phase transition of wurtzite of 10 nm ZnS to rocksalt occurred at 16.0 GPa, which was higher than that of the bulk materials. The structures of ZnS nanocrystalline at different pressures were built by using materials studio and the bulk modulus, and the pressure derivative of ZnS nanocrystalline were derived by fitting the equation of Birch-Murnaghan. The resulting modulus was higher than that of the corresponding bulk material, which indicates that the nanomaterial has higher hardness than its bulk materials.

Phase Transition of Graphitic-C3N4 under High Pressure by In Situ Resistance Measurement in a Diamond Anvil Cell

In situ resistance measurement of Graphitic-C3N4 has been performed under high pressure in a diamond anvil cell. The result reveals that there are changes of electron transport behaviour. As the pressure increases from ambient to 30 GPa, three abnormal resistance changes can be found at room temperature and two are found at 77 K. The abnormal resistance dropped at 5 GPa is close to the phase transition pressure from the Pm2 structure to the p structure predicted by Lowther et al. [Phys. Rev. B 59 (1999) 11683] Another abnormal change of resistance at 12 GPa is related to the phase transition from g-C3N4 to cubic-C3N4 [Teter and Hemley, Science 271 (1996) 53].

In-Situ Resistivity Measurement of ZnS in Diamond Anvil Cell under High Pressure

An effective method is developed to fabricate metallic microcircuits in diamond anvil cell (DAC) for resistivity measurement under high pressure. The resistivity of nanocrystal ZnS is measured under high pressure up to 36.4 GPa by using designed DAC. The reversibility and hysteresis of the phase transition are observed. The experimental data is confirmed by an electric current field analysis accurately. The method used here can also be used under both ultrahigh pressure and high temperature conditions.

The Effect of By-pass Current on the Accuracy of Resistivity Measurement in a Diamond Anvil Cell

We report a quantitative analysis of by-pass current effect on the accuracy of resistivity measurement in a diamond anvil cell. Due to the by-pass current, the sample resistivity calculated by the van der Pauw method is obviously smaller than the actual value and the problem becomes more serious for a high-resistivity sample. For the consideration of high accuracy of resistivity measurement, a method is presented that the inside wall of the sample chamber should be covered by a polymethylmethane layer. With this highly insulating layer, the by-pass current is effectively prevented and the current density distribution inside the sample is very close to the ideal case.

Phase Transition Behavior of LiCr0.35Mn0.65O2 under High Pressure by Electrical Conductivity Measurement

The electrical conductivity of powdered LiCr0.35Mn0.65O2 is measured under high pressure up to 26.22 GPa in the temperature range 300–413 K by using a diamond anvil cell. It is found that both conductivity and activation enthalpy change discontinuously at 5.36 GPa and 21.66 GPa. In the pressure range 1.10–5.36 GPa, pressure increases the activation enthalpy and reduces the carrier scattering, which finally leads to the conductivity increase. In the pressure ranges 6.32–21.66 GPa and 22.60–26.22 GPa, the activation enthalpy decreases with pressure increasing, which has a positive contribution to electrical conductivity increase. Two pressure-induced structural phase transitions are found by in-situ x-ray diffraction under high pressure, which results in the discontinuous changes of conductivity and activation enthalpy.

A study on the electrical property of HgSe under high pressure

Using a microcircuit fabricated on a diamond anvil cell, we have measured in-situ conductivity of HgSe under high pressures, and investigated the temperature dependence of conductivity under several different pressures. The result shows that HgSe has a pressure-induced transition sequence from a semimetal to a semiconductor to a metal, similar to that in HgTe. Several discontinuous changes in conductivity are observed at around 1.5, 17, 29 and 49GPa, corresponding to the phase transitions from zinc-blende to cinnabar to rocksalt to orthorhombic to an unknown structure, respectively. In comparison with HgTe, it is speculated that the unknown structure may be a distorted CsCl structure. For the cinnabar-HgSe, the energy gap as a function of pressure is obtained according to the temperature dependence of conductivity. The plot of the temperature dependence of conductivity indicates that the unknown structure of HgSe has an electrical property of a conductor.

In-Situ Conductivity Measurement of BaF2 under High Pressure and High Temperature

We perform the in-situ conductivity measurement on BaF2 at high pressure using a microcircuit fabricated on a diamond anvil cell. The results show that BaF2 initially exhibits the electrical property of an insulator at pressure below 25 GPa, it transforms to a wide energy gap semiconductor at pressure from 25 to 30 GPa, and the conductivity increases gradually with increasing pressure from 30 GPa. However, the metallization predicted by theoretical calculation at 30–33 GPa cannot be observed. In addition, we measure the temperature dependence of the conductivity at several pressures and obtain the relationship between the energy gap and pressure. Based on the experimental data, it is predicted that BaF2 would transform to a metal at about 87 GPa and ambient temperature. The conductivity of BaF2 reaches the order of 10−3Ω−1cm−1 at 37 GPa and 2400 K, the superionic conduction is not observed during the experiments, indicating the application of pressure elevates greatly the transition temperature of the superionic conduction.

Effects of high pressure on the Raman and fluorescence emission spectra of two novel 1,3,4-oxadiazole derivatives

The effects of pressure on the fluorescence emission and Raman spectra of 1,4-bis[(4-methyloxyphenyl)-1,3,4-oxadiazolyl]- 2,5-bisheptyloxyphenylene (OXD-2) and on the fluorescence emission spectra of 1,4-bis[(4-methylphenyl)-1,3,4-oxadiazolyl]phenylene (OXD-1) are investigated using a diamond anvil cell. With the increase of pressure, the intensity of the fluorescence emission increases and reaches maxima at 13GPa for OXD-1 and at 9.6GPa for OXD-2. The effect of pressure on the peak position of the emission shows a similar trend, red shift with the increase of pressure. But at higher pressures, the intensity of emission drops down dramatically. The Raman spectra of OXD-2 indicate that there appears a structural change at ca 3GPa.