Sr2CoO4-δ薄膜中的自旋玻璃态的磁性质研究

用脉冲激光沉积方法(PLD)在铝酸镧衬底上制备了c取向的高氧空位含量的锶钴氧薄膜.X射线衍射分析表明薄膜单一取向且没有明显杂相.原位的高气压反射式高能电子衍射仪(RHEED)监测显示,薄膜为层状生长.通过对薄膜磁化强度随温度、磁场及时间的变化曲线进行测量,发现零场冷曲线上可能存在两个特征温度:T_f和T_a.T_f为对应玻璃态的冻结温度而T_a对应少量的不缺     

Cu3 N弹性和热力学性质的第一性原理研究

利用基于密度泛函理论的第一性原理全势线性缀加平面波方法,研究了立方反ReO₃结构Cu₃N在零温(0 K)零压下的平衡晶格常数、体弹模量及其对压强的一阶导数,计算结果与其他实验及理论结果基本相符. 同时得出Cu₃N的弹性常数,Poisson比等,并分析出Cu₃N在零温零压下是稳定的. 通过准谐Debye模型计算Cu₃N的热力学性质,得到了Cu₃N的晶格常数、等压比热容、等容比热     

双层反铁磁体K3 Cu2 F7 中轨道序驱动的自旋二聚化

基于自旋-轨道-晶格Hamilton量,应用团簇自洽场方法,研究了双层钙钛矿结构材料K₃Cu₂F₇基态的晶格、磁及轨道结构,发现近孤立的双层的对称破缺和Jahn-Teller晶格畸变使得Cu²⁺离子在每层内交替占据 z²-x²〉/ z²-y²〉轨道,进而导致双层的层间表现为强的反铁磁耦合,层内为弱的铁磁耦合.强反铁磁耦合导致层间     

He原子掺杂铝材料的第一性原理研究

采用基于第一性原理的平面波超软赝势方法,结合广义梯度近似(GGA),计算了铝及铝晶胞间隙位置掺入He原子后体系的几何结构、电子结构、总体能量和电荷布居值.计算结果表明:随着氦在金属铝中逐渐形成,铝晶胞体系会发生晶格畸变,但总的趋势是He在铝体系的八面体位置的晶格畸变小于其在四面体位置的晶格畸变.He在铝晶胞八面体和四面体间隙的杂质形成能分别为1.3367 eV和2.4411 eV.由此可知,He在铝晶胞中最稳定位置是八面体间隙位置.同时,文中还从原子尺度层面分析了He原子在铝晶胞中的占位及其键合性质,讨论     

N掺杂SnO2材料光电性质的第一性原理研究

采用全电势线性缀加平面波(full potential linearized augmented plane wave method,简记为FP-LAPW)方法,基于密度泛函理论第一性原理计算分析N掺杂SnO₂材料,研究了在N替代O原子和N替代Sn原子情况下的电子态密度、电荷密度分布以及光学性质.研究表明N掺杂替代Sn较之N掺杂替代O原子的带隙要宽,都宽于SnO₂的本征带隙,且两种情况下N分别处于负氧化态和正氧化态,其介电函数谱也与带隙对应发生蓝移,从理论上指出     

Li,N双受主共掺杂实现p型ZnO的第一性原理研究

基于密度泛函理论,采用第一性原理平面波超软赝势法,首先对六方纤锌矿结构的ZnO晶体和N,Li分别掺杂ZnO以及Li-N共掺杂ZnO晶体的几何结构分别进行了优化计算,在此基础上计算得到了未掺杂ZnO晶体和不同掺杂情况下ZnO晶体的能带结构、总体态密度、分波态密度和电荷布居数.利用计算的结果,从理论上分析了Li-N共掺杂ZnO更容易得到稳定的p型ZnO.     

Ga和Sb纳米线声子结构和电子-声子相互作用的第一性原理研究

基于密度泛函理论的第一性原理方法,系统研究了Ga和Sb纳米线的电子能带结构和声子结构以及电子-声子耦合(EPC)作用.通过对声子的完整Brillouin区分析来研究纳米线的结构稳定性.结果表明,所考察的纳米线显示出不稳定性,不稳定声子波矢远离Brillouin区中心.与通常的Peierls变形机理相比,不稳定的横向声子模会导致一种无开口带隙的相变.Sb比Ga纳米线的EPC要强很多,并且横向变形导致的锯齿形结构使纳米线中的电子-声子相互作用增加了几个数量级.     

相变存储材料Ge1Sb2Te4和Ge2Sb2Te5薄膜的结构和电学特性研究

采用射频磁控溅射方法制备了两种用于相变存储器的Ge₁Sb₂Te₄和Ge₂Sb₂Te₅相变薄膜材料,对其结构、电学输运性质和恒温下电阻随时间的变化关系进行了比较和分析.X射线衍射(XRD)和原子力显微镜(AFM)的结果表明:随着退火温度的升高,Ge₁Sb₂Te₄薄膜逐步晶化,由非晶态转变为多晶态,表面出现均匀的、     

琼胶/SiO2复合纤维的制备及性能研究

利用湿法纺丝技术制备了琼胶/SiO₂复合纤维,对琼胶分子在溶液中的分散性、纺丝液流变性、纤维的形貌、化学结构分别用DLS、旋转黏度计、SEM、FTIR和XRD进行了表征,并对纤维的力学性能、热性能和吸湿性能进行了测定。研究结果表明:琼胶分子在溶液中呈纳米尺度分布,纺丝液具有良好的流动性;琼胶/纳米SiO₂复合纤维具有良好的形态。随着纳米SiO₂的添加量逐渐提高,复合纤维的力学拉伸强度先增强后降低,复合纤维的吸水性降低,复合纤维的热稳定性逐渐增强。结合复合纤维综合性能,纳米SiO₂的最佳添加质量分数为0.5%。     

基于浮标观测的春季青岛近岸海水pCO2变化及海-气CO2通量研究

利用海-气界面浮标观测得到的高频数据,分析了春季青岛近岸海域海表二氧化碳分压(pCO₂)的变化规律及驱动因素,并对海-气CO₂通量进行了估算。观测期间该海域由大气的碳汇转变为碳源,主要是由海表pCO₂的不断增长所致。对海表pCO₂控制因素进行分析,发现温度升高是pCO₂增长的主要驱动因素,生物过程起到一定的抑制作用。海表pCO₂呈现出日变化特征,温度和生物因素对海表pCO₂日变化的作用均与太阳辐射相关,但两者的作用相反。此外,分析发现浮标的不同采样频率会对海-气CO₂通量估算产生影响,缩短采样间隔能有效降低海-气CO₂通量估算的偏差,提高估算的准确性。     

CO2 exchange at air-sea interface in the Huanghai Sea

INTRODUCTIONTheroleoftheoceaniscrucialintheoverallcycleofCOZ,withitsspecialpumpingmechanismssuchassolubilitypumpingattheair-seainterfacewithcarbonatechemistry,biologicalpumpinginsurfacewatersandalsointhewatercolumn,anddynamicpumpingassociatedwithoceancirculation(BroeckerandPeng,1982).Inordertounderstandthesevariouspumpingprocessesintheocean,muchresearchhasbeencarriedoutonaglobalscaleasapartofeffortstounderstandtheglobalgeochemicalcycleofCOZ.TheHuanghaiSea,atypicalmid-latitudeepicontine…     

One-dimensional modelling of convective CO2 exchange in the Tropical Atlantic

Diurnal changes in seawater temperature affect the amount of air–sea gas exchange taking place through changes in solubility and buoyancy-driven nocturnal convection, which enhances the gas transfer velocity. We use a combination of in situ and satellite derived radiometric measurements and a modified version of the General Ocean Turbulence Model (GOTM), which includes the National Oceanic and Atmospheric Administration Coupled-Ocean Atmospheric Response Experiment (NOAA-COARE) air–sea gas transfer parameterization, to investigate heat and carbon dioxide exchange over the diurnal cycle in the Tropical Atlantic. A new term based on a water-side convective velocity scale (w_*w) is included, to improve parameterization of convectively driven gas transfer. Meteorological data from the PIRATA mooring located at 10°S10°W in the Tropical Atlantic are used, in conjunction with cloud cover estimates from Meteosat-7, to calculate fluxes of longwave, latent and sensible heat along with a heat budget and temperature profiles during February 2002. Twin model experiments, representing idealistic and realistic conditions, reveal that over daily time scales the additional contribution to gas exchange from convective overturning is important. Increases in transfer velocity of up to 20% are observed during times of strong insolation and low wind speeds (<6 m s⁻¹); the greatest enhancement from w_*w to the CO₂ flux occurs when diurnal warming is large. Hence, air–sea fluxes of CO₂ calculated using simple parameterizations underestimate the contribution from convective processes. The results support the need for parameterizations of gas transfer that are based on more than wind speed alone and include information about the heat budget.     

Accurate measurement of O2, N2, and Ar gases in water and the solubility of N2

The degree of atmospheric saturation for O₂, Ar, and N₂ gases in water can be determined to accuracies of ±0.1–0.3% using mass spectrometry to determine the gas ratios and Winkler titrations for oxygen analysis. We describe methods used to obtain this level of accuracy and precision. Oxygen accuracy of ±0.1% can be obtained by careful attention to standardization using KIO₃ standards that have been corrected for impurities. Accurate O₂/Ar and O₂/N₂ gas ratios (±0.1–0.2%) are obtainable by measuring the mass ratios against the atmosphere if the effect of different gas concentrations on the performance of the mass spectrometer are taken into account. Oxygen and argon saturation values have been determined previously to accuracies of less than or equal to ±0.1%, but published estimates of the saturation value for nitrogen differ by more than 1%. We have redetermined the N₂ saturation value at 19°C and zero salinity to be 0.92% greater than the results reported in the work of Weiss (1970).     

First-principles study of Ga7As7 ionic cluster and influence of multi-charge on its structure

This paper investigates the structures and stabilities of neutral Ga₇As₇ cluster and its ions in detail by using first-principles density functional theory. Many low energy structures of Ga₇As₇ cluster are found. It confirms that the ground state structure of neutral Ga₇As₇ cluster is a pentagonal prism with four face atoms like a basket structure, as reported by previous works. The ground state structures of positive Ga₇As₇ cluster ions are different from that of the neutral cluster. These investigations suggest that Ga atoms occupy the capping positions more easily than As atoms. Mulliken population analyses also show that Ga atoms can lose or obtain charge more easily than As atoms. It finds that the neutral Ga₇As₇ cluster can become more stable by gaining one or two additional electrons but further more electrons would cause the decrease of binding energy. The ionisation energy increases with the increase of the number of the removed electrons. These calculated results indicate that the net magnetic moment of the neutral Ga₇As₇ cluster is zero because all electrons are paired together in their respective molecular orbits. But for the ionic Ga₇As₇ cluster with odd number of electrons, the net magnetic moment is 1.0 μ_B due to an unpaired electron.     

On the CO2O2 system in the Northeastern Pacific

The TCO₂, O₂, TA and δ¹³C data of the 1969 Geosecs Intercalibration Cruise was analyzed and found to be consistent with a vertical mixing model which assumes that each point along a vertical profile is a mixture of the upper and lower boundaries. Calculated regression coefficients are in agreement with the model of Redfield et al. (1963) and with the assumption that TA variation is due to carbonate reaction. Oxygen consumption and TCO₂ production decrease exponentially with depth and approximately 80% of ΔCO₂ can be accounted for, on average, by O₂ consumption. The remaining 20% are probably due to carbonate solution which seems to take place at depths below 2,500 m. The present study suggests that the isotopic composition (δ¹³C) of the carbon source, required to account for most of the oxygen consumed, may be heavier than the value of −23%. assigned to dissolved organic carbon and particulate organic carbon.     

生物固氮速率测定中15N2同位素示踪剂的引入

生物固氮作用是一个重要的海洋新氮来源,在海洋生物地球化学循环中扮演着不可替代的角色。基于稳定同位素（15N₂）示踪吸收法,是目前直接测定海洋生物固氮速率最有效的手段。其中,高效、洁净地将15N₂引入海水培养体系,并准确定量培养体系底物的同位素示踪水平,是同位素示踪吸收法准确获取固氮速率的关键。本研究针对15N₂同位素示踪剂引入这一关键环节进行了探讨,确认改进气泡法是将15N₂引入海水培养体系的首选操作。在对培养体系造成的较小扰动的情况下,可将培养体系氮气底物的15N原子丰度提升至10%以上,相对于另一种导入同位素示踪剂的手段——预溶解海水法,改进气泡法将培养瓶中氮气底物的15N原子丰度提升了近200%。此外,改进气泡法还具有最小化痕量金属沾污、操作简便等优点。将改进气泡法结合与稳定同位素比值质谱测定结合,是准确测定水体生物固氮速率的推荐方法。     

Sb2 Te3 纳米结构的制备与表征

以室温热电性能优异的传统热电材料Sb₂Te₃为研究对象,利用化学气相沉积法制备Sb₂Te₃单晶纳米结构,并研究其生长机理.实验结果表明,不加催化剂时Sb₂Te₃易生长成六方纳米盘,在金催化剂条件下定向生长成纳米线.Sb₂Te₃的形貌与其晶体结构和生长机理有关.Sb₂Te₃为三角结构,Sb和     

Nd3+ :Gd3 Sc2 Al3 O12 晶场能级及拟合

Nd³⁺ :GSAG是性能优良的942 nm激光晶体.用提拉法成功生长Nd³⁺ :GSAG单晶,研究其室温透射光谱,辨认位置高达29967 cm^-1的68个Nd³⁺晶场能级.对这些能级拟合了自由离子及晶场Hamilton参量,拟合标准偏差为16.7 cm^-1,表明实验与计算能级符合很好.获得的Hamilton参量可用于计算Nd³⁺ :GSAG中Nd³⁺的