采用基于第一性原理下的局域密度近似(LDA)方法对岩石矿物结构Ca硫族化合物CaX(X=S, Se, Te)的晶格常数和电子结构进行了研究.研究结果表明,使用LDA方法得到的晶格常数与实验值符合得很好,但带隙值却远低于实验值.为了获得可靠的带隙值...采用基于第一性原理下的局域密度近似(LDA)方法对岩石矿物结构Ca硫族化合物CaX(X=S, Se, Te)的晶格常数和电子结构进行了研究.研究结果表明,使用LDA方法得到的晶格常数与实验值符合得很好,但带隙值却远低于实验值.为了获得可靠的带隙值,使用了GW(G格林函数, W库伦屏蔽相互作用)近似方法对Ca硫族化合物的带隙进行修正.利用GW近似方法计算CaS和CaSe的带隙值比利用LDA计算的带隙值高,并且与实验值相吻合.同时也预测了CaTe的带隙值,尽管没有实验值作为参考,但GW近似计算的结果应该是合适的值.展开更多
The structural, dielectric, lattice dynamical and thermodynamic properties of zinc-blende CdX （X=S, Se, Te） are studied by using a plane-wave pseudopotential method within the density-functional theory. Our calculat...The structural, dielectric, lattice dynamical and thermodynamic properties of zinc-blende CdX （X=S, Se, Te） are studied by using a plane-wave pseudopotential method within the density-functional theory. Our calculated lattice constants and bulk modulus are compared with the pubfished experimental and theoretical data. In addition, the Born effective charges, electronic dielectric tensors, phonon frequencies, and longitudinal opticaltransverse optical splitting are calculated by the linear-response approach. Some of the characteristics of the phonon-dispersion curves for zinc-blende CdX （X= S, Se, Te） are summarized. What is more, based on the lattice dynamical properties, we investigate the thermodynamic properties of CdX （X= S, Se, Te） and analyze the temperature dependences of the Helmholtz free energy F, the internal energy E, the entropy S and the constant-volume specific heat Cv. The results show that the heat capacities for CdTe, CdSe, and CdS approach approximately to the Petit-Dulong limit 6R.展开更多
Structural, electronic, and optical properties of alloys BexMgl-xX （X = S, Se, Te） in the assortment 0 〈 x 〈 1 were theoretically reported for the first time in zinc-blende （ZB） phase. The calculations were carr...Structural, electronic, and optical properties of alloys BexMgl-xX （X = S, Se, Te） in the assortment 0 〈 x 〈 1 were theoretically reported for the first time in zinc-blende （ZB） phase. The calculations were carried out by using full-potential linearized augmented plane wave plus local orbitals （FP-LAPW＋lo） formalism contained by the framework of density functional theory （DFT）. Wu--Cohen （WC） generalized gradient approximation （GGA）, based on optimization energy, has been applied to calculate these theoretical results. In addition, we used Becke and Johnson （mBJ-GGA） potential, modified form of GGA functional, to calculate electronic structural properties up to a high precision degree. The alloys were composed with the concentrations x = 0.25, 0.5, and 0.75 in pursuance of ＇special quasi-random structures＇ （SQS） approach of Zunger for the restoration of disorder around the observed site of alloys in the first few shells. The structural parameters have been predicted by minimizing the total energy in correspondence of unit cell volume. Our alloys established direct band gap at different concentrations that make their importance in optically active materials. Furthermore, density of states was discussed in terms of the contribution of Be and Mg s and chalcogen （S, Se, and Te） s and p states and observed charge density helped us to investigate the bonding nature. By taking into consideration of immense importance in optoelectronics of these materials, the complex dielectric function was calculated for incident photon energy in the range 0--15 eV.展开更多
为更好地对S/X波段天气雷达组网融合在广西区域的应用能力进行评估,利用雷达观测资料,依次进行基数据解析、Z_(H)-K_(DP)综合法衰减订正、单站雷达网格化及多部雷达组网拼图,最终利用组合反射率、等高平面反射率对广西现有雷达组网覆盖...为更好地对S/X波段天气雷达组网融合在广西区域的应用能力进行评估,利用雷达观测资料,依次进行基数据解析、Z_(H)-K_(DP)综合法衰减订正、单站雷达网格化及多部雷达组网拼图,最终利用组合反射率、等高平面反射率对广西现有雷达组网覆盖能力在2023年第4号台风“泰利”影响过程进行初步应用分析。结果显示:结合径向廓线对比、网格化对比及多个连续体扫得到的反射率对比分析,经过Z_(H)-K_(DP)综合法订正后的X波段天气雷达反射率在一定范围内具有较高的可靠性;将组网拼图结果应用于台风“泰利”暴雨过程分析,对比S波段和S/X波段天气雷达组网后的0.5 km、0.75 km、1.0 km和2.0 km CAPPI(Constant Altitude Plan Position Indicator)组网反射率因子覆盖区域,结果显示X波段加入雷达组网后,得到了空间结构连续、覆盖更广的资料,有效补充了广西新一代天气雷达的低层盲区、阻挡空缺区等。展开更多
利用直流电弧法与硫化技术,设计构建了阳离子空位及核壳结构Cu_(2-x)S@C纳米复合材料,用于电催化析氢。研究表明:Cu_(2-x)S@C的阳离子空位和核壳协同作用优化了它们的氢吸附自由能,加速了水的电子转移和快速裂解,从而获得了对析氢反应...利用直流电弧法与硫化技术,设计构建了阳离子空位及核壳结构Cu_(2-x)S@C纳米复合材料,用于电催化析氢。研究表明:Cu_(2-x)S@C的阳离子空位和核壳协同作用优化了它们的氢吸附自由能,加速了水的电子转移和快速裂解,从而获得了对析氢反应的高效催化活性。在电流密度为10 mA cm^(-2)时,Cu_(2-x)S@C的过电位低至99 mV,相应的Tafel斜率为65 mV。此外,Cu_(2-x)S@C在实验中表现出良好的稳定性。展开更多
文摘采用基于第一性原理下的局域密度近似(LDA)方法对岩石矿物结构Ca硫族化合物CaX(X=S, Se, Te)的晶格常数和电子结构进行了研究.研究结果表明,使用LDA方法得到的晶格常数与实验值符合得很好,但带隙值却远低于实验值.为了获得可靠的带隙值,使用了GW(G格林函数, W库伦屏蔽相互作用)近似方法对Ca硫族化合物的带隙进行修正.利用GW近似方法计算CaS和CaSe的带隙值比利用LDA计算的带隙值高,并且与实验值相吻合.同时也预测了CaTe的带隙值,尽管没有实验值作为参考,但GW近似计算的结果应该是合适的值.
基金Supported by the National Natural Science Foundation of China under Grant No 11374217
文摘The structural, dielectric, lattice dynamical and thermodynamic properties of zinc-blende CdX （X=S, Se, Te） are studied by using a plane-wave pseudopotential method within the density-functional theory. Our calculated lattice constants and bulk modulus are compared with the pubfished experimental and theoretical data. In addition, the Born effective charges, electronic dielectric tensors, phonon frequencies, and longitudinal opticaltransverse optical splitting are calculated by the linear-response approach. Some of the characteristics of the phonon-dispersion curves for zinc-blende CdX （X= S, Se, Te） are summarized. What is more, based on the lattice dynamical properties, we investigate the thermodynamic properties of CdX （X= S, Se, Te） and analyze the temperature dependences of the Helmholtz free energy F, the internal energy E, the entropy S and the constant-volume specific heat Cv. The results show that the heat capacities for CdTe, CdSe, and CdS approach approximately to the Petit-Dulong limit 6R.
基金the Deanship of Scientific Research at King Saud University for funding this Research group No.RG 1435-004
文摘Structural, electronic, and optical properties of alloys BexMgl-xX （X = S, Se, Te） in the assortment 0 〈 x 〈 1 were theoretically reported for the first time in zinc-blende （ZB） phase. The calculations were carried out by using full-potential linearized augmented plane wave plus local orbitals （FP-LAPW＋lo） formalism contained by the framework of density functional theory （DFT）. Wu--Cohen （WC） generalized gradient approximation （GGA）, based on optimization energy, has been applied to calculate these theoretical results. In addition, we used Becke and Johnson （mBJ-GGA） potential, modified form of GGA functional, to calculate electronic structural properties up to a high precision degree. The alloys were composed with the concentrations x = 0.25, 0.5, and 0.75 in pursuance of ＇special quasi-random structures＇ （SQS） approach of Zunger for the restoration of disorder around the observed site of alloys in the first few shells. The structural parameters have been predicted by minimizing the total energy in correspondence of unit cell volume. Our alloys established direct band gap at different concentrations that make their importance in optically active materials. Furthermore, density of states was discussed in terms of the contribution of Be and Mg s and chalcogen （S, Se, and Te） s and p states and observed charge density helped us to investigate the bonding nature. By taking into consideration of immense importance in optoelectronics of these materials, the complex dielectric function was calculated for incident photon energy in the range 0--15 eV.
文摘为更好地对S/X波段天气雷达组网融合在广西区域的应用能力进行评估,利用雷达观测资料,依次进行基数据解析、Z_(H)-K_(DP)综合法衰减订正、单站雷达网格化及多部雷达组网拼图,最终利用组合反射率、等高平面反射率对广西现有雷达组网覆盖能力在2023年第4号台风“泰利”影响过程进行初步应用分析。结果显示:结合径向廓线对比、网格化对比及多个连续体扫得到的反射率对比分析,经过Z_(H)-K_(DP)综合法订正后的X波段天气雷达反射率在一定范围内具有较高的可靠性;将组网拼图结果应用于台风“泰利”暴雨过程分析,对比S波段和S/X波段天气雷达组网后的0.5 km、0.75 km、1.0 km和2.0 km CAPPI(Constant Altitude Plan Position Indicator)组网反射率因子覆盖区域,结果显示X波段加入雷达组网后,得到了空间结构连续、覆盖更广的资料,有效补充了广西新一代天气雷达的低层盲区、阻挡空缺区等。
文摘利用直流电弧法与硫化技术,设计构建了阳离子空位及核壳结构Cu_(2-x)S@C纳米复合材料,用于电催化析氢。研究表明:Cu_(2-x)S@C的阳离子空位和核壳协同作用优化了它们的氢吸附自由能,加速了水的电子转移和快速裂解,从而获得了对析氢反应的高效催化活性。在电流密度为10 mA cm^(-2)时,Cu_(2-x)S@C的过电位低至99 mV,相应的Tafel斜率为65 mV。此外,Cu_(2-x)S@C在实验中表现出良好的稳定性。
