高压下TiN的结构转变、弹性和热力学性质的第一性原理计算

 利用基于密度泛函的第一性原理,计算了高压下TiN的结构转变、弹性和热力学性质。计算结果表明：在压力作用下,TiN经历了从NaCl型结构到CsCl型结构的转变,转变压力为348 GPa;TiN的弹性系数随着压力的增加呈线性增加规律。此外,还给出了德拜温度和热容量这两个重要热力学量与温度和（或）压力的依赖关系。     

高温高压下β相硼的电导率测量

 硼在高压下具有复杂的结构和多样的物理性质，对其结构和性质的深入研究具有很重要的意义，一直引起理论和实验研究领域的关注。高压下进行电学性质测量是获得物质物理性质的有效手段，利用集成在金刚石对顶砧上的微电路，在高压下和两个不同温度范围内对β相硼进行了电导率测量，分析了导电机制随压力的变化规律。在0～28.1 GPa范围内，β相硼的电导率随着压力的增大是逐渐增大的，卸压后样品的电导率不能回到最初的状态，是一个不可逆的变化过程；由室温到423 K的范围内，β硼的电导率随着温度的不断增加有明显的上升趋势，并且随着压力的升高，电导率变化逐渐加快。此外，对样品在14.5 GPa和18.6 GPa压力下，用溅射到金刚石对顶砧上的氧化铝薄膜做绝热层，对样品进行了激光加热实验，最高温度达到2 224 K，电导率随着温度的上升而增大，结果显示，β相硼的电学特征仍然属于半导体的特征范围内。     

Effects of pressure and/or magnetism on superconductivity of δ-MoN single crystal

Effects of pressure and/or magnetism on the critical superconducting temperature(Tc)ofδ-Mo N single crystal were investigated using a Maglab system.Theδ-Mo N single crystal was synthesized at extreme conditions of high pressure and high temperature.The carrier density ofδ-Mo N single crystal as a function of applied pressure was determined using Hall coefficient measurement.     

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 （Fm3rn） to the CsC1- 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.     

First-Principles Study of Structural Stabilities, Electronic and Optical Properties of SrF2 under High Pressure

An investigation of structural stabilities, electronic and optical properties of SrF2 under high pressure is conducted using a first-principles calculation based on density functional theory （DFT） with the plane wave basis set as implemented in the CASTEP code. Our results predict that the second high-pressure phase of SrF2 is of a Ni2In- type structure, and demonstrate that the sequence of the pressure-induced phase transition of SrF2 is the fluorite structure （Fm3m） to the PbC12-type structure （Pnma）, and to the Ni2In-type phase （P63/mmc）. The first and second phase transition pressures are 5. 77 and 45.58 GPa, respectively. The energy gap increases initially with pressure in the Fm3m, and begins to decrease in the Pnma phases at 30 GPa. The band gap overlap metallization does not occur up to 210 GPa. The pressure effect on the optical properties is discussed.     

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.     

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 77K. The abnormal resistance dropped at 5 GPa is close to the phase transition pressure from the P6m2 structure to the p structure predicted by Lowther et al. [Phys. Reg. 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 (1990) 53].     

SmN晶体的电子结构和高压相变的第一性原理

利用基于密度泛函理论的第一性原理,研究了SmN晶体的电子结构和高压相变. SmN晶体的电子结构具有半金属特征,多数自旋电子显示金属导电性,少数自旋电子显示半导体导电性. 高压相变的结果显示,SmN晶体经历从NaCl型(B1)到CsCl型(B2)结构转变的压致结构相变,相变压力117 GPa. 弹性系数的结果显示,在环境压力下SmN晶体的弹性系数满足玻恩稳定条件,标志着B1相是力学稳定结构. 声子谱结果显示,在环境压力下B1相是热力学稳定结构,与弹性系数的计算结果一致.     

First-principles investigation of the electronic, elastic and thermodynamic properties of VC under high pressure

An investigation of the electronic,elastic and thermodynamic properties of VC under high pressure has been conducted using first-principles calculations based on density functional theory (DFT) with the plane-wave basis set,as implemented in the CASTEP code. At elevated pressures,VC is predicted to undergo a structural transition from a relatively open NaCl-type structure to a more dense CsCl-type one. The predicted transition pressure is 520 GPa. The elastic constant,Debye temperature and heat capacity each as a function of pressure and/or temperature of VC are presented for the first time.     

高压下钡的硫化物的结构相变和光学性质研究(英文)

利用基于密度泛函的第一性原理,计算了高压下钡的硫化物(BaS、BaSe和BaTe)的结构相变和光学性质。计算结果表明,这些化合物的压致结构相变是从NaCl型结构转变为CsCl型结构;对于结构转变压力和金属化转变压力,BaS为8.57 GPa和45.4 GPa,BaSe为7.44 GPa和36.5 GPa,BaTe则分别为5.67 GPa和16.7 GPa。光学性质计算结果显示:随着压力的增加,静态介电常数ε0不断增加,介电常数虚部ε2的峰值向高能方向移动(蓝移)。