高压下Sr2FeMoO6的电学性质与相变

 采用电阻和电容测量方法,在金刚石压砧装置上研究了Sr₂FeMoO₆多晶粉末在室温下和20 GPa内的电阻、电容和压力的关系。实验结果表明,样品的电阻和电容在约2.1 GPa的压力下都产生了突然的变化,发生了金属化相变。这些变化可能是由高压下Sr₂FeMoO₆的电子结构相变引起的。     

巨磁阻材料Sr2CrWO6高压下的结构稳定性和电学特性

 采用金刚石压砧高压装置，研究了双钙钛矿结构化合物Sr₂CrWO₆在室温下、34.5 GPa压力内的同步辐射X射线衍射谱，发现在9.6 GPa的压力点样品的结构有所变化。结合室温下20 GPa内电阻和电容随压力的变化，证明样品在9 GPa附近发生了晶体结构相变，而在2~5 GPa的压力范围内样品发生了电子结构相变。     

高压下Sr2FeMoxNb1-xO6 (x=0, 0.3)的电学性质和结构稳定性

 采用金刚石压砧高压装置，研究了双钙态矿结构化合物Sr₂FeNbO₆及其掺杂物Sr₂FeMo_0.3Nb_0.7O₆在室温下，20 GPa内电阻和电容随压力的变化，并发现Sr₂FeNbO₆在7.5 GPa左右压力下发生了相变，而Sr₂FeMo_0.3Nb_0.7O₆的相变发生在2.8 GPa左右。并结合这两个样品的高压下的同步辐射能散X射线衍射实验，进一步证明了这两种相变是电子结构相变引起的。     

TiB2高压下的电子结构研究

 用自洽的LMTO-ASA方法计算了TiB₂压缩状态下的电子结构。计算中考虑了除自旋-轨道耦合外的所有相对论效应。结果表明，随着压缩程度的增加，Ti-B之间的轨道杂化程度也增加，而在电子能带结构中出现了一个新的赝能隙（Pseudogap）或低谷。该赝能隙与高压下晶体结合更加紧密是联系在一起的。从Ti到B的电荷转移随压缩程度的增加而减小，但在所考虑的压缩范围内，这一效应不显著。     

钙钛矿结构材料Sr8CaRe3Cu4O24压力效应的研究

 基于密度泛函理论,运用局域轨道密度近似+哈伯德相互作用和平均场方法,研究了新型钙钛矿结构材料Sr₈CaRe₃Cu₄O₂₄在不同压强下的机械、电磁性质,并探讨该材料的居里温度T_C随压强变化的规律。计算结果表明：T_C随着压强的增加而升高,费米面附近能隙逐渐减小。最后通过海森伯模型对此作出了较为合理的解释。     

La2/3Ca1/3MnO3的巨磁熵效应

本文对超大磁阻材料Ｌａ２／３Ｃａ１／３ＭｎＯ３的巨磁熵效应进行了研究,通过测量不同磁场下的磁化－温度曲线,发现伴随铁磁－顺磁相变有一个大的磁熵变化,这个结果表明钙钛矿锰氧化物可以作为磁致冷技术中的工作物质。     

压力对巨磁阻材料La2/3Ca1/3MnO3+δ物性的影响

 研究了不同含氧量LaCaMnO的压力效应,发现随压力的增加富氧样品电阻率的变化和相变温度的改变都比较小。同时还对照研究了压力与磁场对材料的影响,发现压力对整个温区的电阻都有明显的影响,而磁场仅对相变温度附近温区有明显的影响,这从实验上证实了两者有着不同的作用机制。     

名义成分为La1.0Ca2.0Mn2O7锰氧化物的压阻效应

 利用低温高压电阻原位测量装置（自箝铍青铜活塞-圆筒式压砧），在0~1.05 GPa静水压力范围内，对以层状钙钛矿结构为主相、名义成分为La_1.0Ca_2.0Mn₂O₇的锰氧化物样品进行了压阻效应研究。实验观测到异常的压阻效应。在低温5~150 K范围内，压力为0.55 GPa时，样品呈现出高达40%的压阻效应，而且，金属-绝缘体相变温度在低压范围内随压力的增加而增加，但随着压力的进一步增加而减小。     

高温高压合成电子型掺杂层状钙钛矿结构锰氧化物La2-2xCa1+2xMn2O7

 用高温高压法、在1 260 ℃和5.0 GPa条件下,成功制备出电子型掺杂层状钙钛矿结构锰氧化物La_2-2xCa_1+2xMn₂O₇（x=1.0～0.8）系列样品。样品的粉末X射线衍射实验和Rietveld精修结构分析表明,所制样品具有Sr₃Ti₂O₇型四方结构,空间群为I4/mmm。随着电子浓度的增加,MnO₆八面体畸变程度增大,晶胞体积增加。同时样品的磁化强度随La的掺入、x的增加而增强,反铁磁有序温度T_N提高。由于双交换作用减小,样品的电阻增加。在测量温度范围内,没有观测到磁电阻效应。     

Ba2CuO2Cl2的高压合成及原位高压结构稳定性研究

 在高温高压下合成出了单相的Ba₂CuO₂Cl₂化合物,在高压下对该化合物晶体结构的稳定性进行了研究。结果表明,在实验测量的压力范围内,Ba₂CuO₂Cl₂化合物的晶体结构是稳定的,并且其压缩性表现出较强的各向异性,计算得到了Ba₂CuO₂Cl₂化合物的体弹模量和状态方程。     

具有人工晶界的Sr2FeMoO6粉末磁电阻的温度特性

利用固相反应合成了纯相的Sr2FeMoO6多晶块体，并通过机械球磨方法引入了人工晶界，研究了具有此种晶界的Sr2FeMoO6粉末磁电阻的温度特性．X射线衍射分析表明，机械球磨过程没有改变Sr2FeMoO6的晶体结构，但却在晶粒间界处引入了SrMoO4绝缘相，其量随着球磨时间的增加而增加．不同磁场下的磁电阻测量结果表明，由于一定量SrMoO4绝缘相的存在，晶粒间的绝缘隧穿势垒得到加强，更有利于自旋极化电子在晶粒间的隧穿，从而提高了Sr2FeMoO6多晶粉末的低温磁电阻值．然而随着温度的升高，磁电阻值迅速下降，表现出较强的温度依赖关系．这种现象是由于随着温度的升高，电子在晶界局域态间的非弹性跳跃逐渐增强引起的，而晶界局域态是由在晶界附近的大量缺陷构成．分析表明，晶界状态对Sr2FeMoO6多晶粉末磁电阻的温度特性有十分重要的影响．     

Sr2FeMoO6: A Prototype to Understand a New Class of Magnetic Materials

We propose a new mechanism to explain the magnetic structure of a recently discovered magnetoresistive double perovskite oxide system, Sr₂FeMoO₆, with the help of detailed experimental and theoretical results. This model, based on a strong antiferromagnetic coupling between the local moment and the charge carriers arising from local hopping interactions, can give rise to ferromagnetic metallic as well as ferromagnetic insulating ground states. The relevance of this mechanism in understanding the magnetism in dilute magnetic semiconductors such as Ga_{1 − x} Mn _x As, is also discussed.     

Sr2FeMoO6 nanosized compound with dielectric sheaths for magnetically sensitive spintronic devices

Single-phase agglomerated Sr₂FeMoO₆-_δ powders with the iron and molybdenum cations superstructural ordering of 88% were synthesized by sol-gel technique from the Sr(NO₃)₂ and Fe(NO₃)₃·9H₂O solutions with pH = 4. The ultrasound dispersion enabled us to obtain 75 nm grains. Powders were pressed with 4 GPa to receive the ceramics. The additional annealing at 700 K promoted the appearance of 7.5% SrMoO₄ phase. The nanocomposite with dielectric sheaths around the grains was obtained. Magnetization temperature dependences in zero-field cooled mode revealed inhomogeneous magnetic states. At temperature below 19 K, the superparamagnetic state is observed. Temperature increase leads to a realization of the stable superparamagnetic and metastable ferrimagnetic states, blocked by magnetic anisotropy energy. The resistivity temperature dependences have the semiconducting conductivity type. The charge transfer due to the hopping conductivity on the localized states in the energy band near the Fermi level dominates at 260–300 K. At 130–200 K the charge transfer is realized by electrons tunneling through the energy barrier. The electrons inelastic tunneling on conducting channels between grains, through the localized states in the dielectic interlayer dominates at low temperatures. The resistivity decreases in magnetic fields and the negative tunneling magnetoresistive effect reaching 41% occurs.     

LaB_6 Work Function and Structural Stability under High Pressure

The work functions of the(110) and(100) surfaces of LaB_6 are determined from ambient pressure to 39.1 GPa.The work function of the(110) surface slowly decreases but that of the(100) surface remains at a relatively constant value. To determine the reason for this difference, the electron density distribution(EDD) is determined from high-pressure single-crystal x-ray diffraction data by the maximum entropy method. The EDD results show that the chemical bond properties in LaB_6 play a key role. The structural stability of LaB6 under high pressure is also investigated by single-crystal x-ray diffraction. In this study, no structural or electronic phase transition is observed from ambient pressure to 39.1 GPa.     

Structural and Electrical Properties of Be_xZn_(1-x)O Alloys under High Pressure

We conduct extensive research into the structures of Be_xZn_1-xOO ternary alloys in a pressure range of 0-60GPa,using the ab initio total energy evolutionary algorithm and total energy calculations,finding several metastable structures.Our pressure-composition phase diagram is constructed using the enthalpy results.In addition,we calculate the electronic structures of the Be_xZn_1-xOO structures and investigate the bandgap values at varying pressures and Be content.The calculated results show that the bandgap of the Be_xZn_1-xOO ternary alloys increases with an increase in Be content at the same pressure.Moreover,the bandgap of the Be_xZn_1-xOO ternary alloys increases with the increasing pressure with fixed Be content.At the same Be content,the formation enthalpy of the Be_xZn_1-xOO ternary alloys first decreases,then increases with the increasing pressure.