蓝宝石在高压下光学性质及能带结构的从头算模拟

采用量子力学从头算和赝势平面波基组以及GGA-PBE交换相关函数对蓝宝石(α- Al2O3)窗口材料在0－1000GPa静水压力作用下光学性质及能带结构进行了研究。结果表明, 在静水压力作用下可以观察到蓝宝石一直保持良好的透明性,前沿带隙随着压力的增大先变大后变小,而且部分键长有明显变化,即蓝宝石单晶结构在加压过程中发生了原子位置移动而进行了位置重构。     

钽酸锂、蓝宝石在高压下的光学性质从头算研究

采用量子力学从头算和赝势平面波基组以及非局域广义梯度近似(PP-GGA)方法对两种光学窗口材料(单晶LiTaO3和蓝宝石α-Al2O3)在0~250 GPa静水压力范围内的光学透明性进行了研究.结果表明,随着压力的增加蓝宝石和钽酸锂的最大吸收峰位置均向低波长区移动(蓝移).蓝宝石在0~250 GPa压力下,可见光范围内一直保持其透明性,而LiTaO3则在高压下时就变得不透明了,其原因是钽酸锂的前沿能带闭合而导致其吸收带宽随外界压力的增大变宽所致.     

非静水压条件下铁从α到ε结构相变的第一性原理计算

采用基于密度泛函理论的平面波赝势方法,研究了三轴加载的非静水压力和静水压力对铁从体心立方结构（bcc,α相）到六角密排结构（hcp,ε相）相变压力和磁性的影响,结果发现：在0—18 GPa压力范围内,相对静水压力条件,随着压力的升高,bcc结构的原子磁矩在非静水压力下降低得更快;在非静水压力下,相变更容易发生,相变压力随着非静水压力程度的增加而降低;并且对非静水压力对相变压力影响的物理机理进行了讨论. 关键词： 相变 非静水压力 第一性原理 铁     

非静水压条件下铁从α到ε结构相变的第一性原理计算

采用基于密度泛函理论的平面波赝势方法,研究了三轴加载的非静水压力和静水压力对铁从体心立方结构(bcc,α相)到六角密排结构(hcp,ε相)相变压力和磁性的影响,结果发现:在0-18 GPa压力范围内,相对静水压力条件,随着压力的升高,bcc结构的原子磁矩在非静水压力下降低得更快;在非静水压力下,相变更容易发生,相变压力随着非静水压力程度的增加而降低;并且对非静水压力对相变压力影响的物理机理进行了讨论.     

高温退火对蓝宝石基片的表面形貌和对CeO2缓冲层以及Tl-2212超导薄膜生长的影响

研究了蓝宝石(1102)基片在不同温度和时间下退火时表面形貌和表面相结构的变化，以及它对CeO₂缓冲层和Tl-2212超导薄膜生长的影响.原子力显微镜(AFM)研究表明，在流动氧环境中1000℃温度下退火，蓝宝石(1102)的表面首先局部区域形成台阶结构，然后表面形成叠层台阶结构，随着退火时间的延长，表面发生了台阶合并现象，表面形貌最终演化为稳定的具有光滑平台的宽台阶结构.XRD测试表明，通过高温热处理可以大幅度提高蓝宝石基片表面结构的完整性.在1000℃温度下热处理20 h的蓝宝石     

蓝宝石基片的处理方法对ZnO薄膜生长行为的影响

采用反应射频磁控溅射方法，在经过不同方法处理的蓝宝石基片上，在同一条件下沉积了ZnO薄膜.利用原子力显微镜、X射线衍射、反射式高能电子衍射等分析技术，对基片和薄膜的结构、表面形貌进行了系统表征.研究结果显示，不同退火条件下的蓝宝石基片表面结构之间没有本质的差异，均为α-Al₂O₃ (001)晶面，但基片表面形貌的变化较大.在不同方法处理的蓝宝石基片上生长的ZnO薄膜均具有高c轴取向的织构特征，但薄膜的表面形貌差异较大.基片经真空退火处 关键词： ZnO薄膜 反应磁控溅射 基片处理 形貌分析     

100 GPa以上冲击压力区蓝宝石的近红外发光

采用三层夹心靶结构,利用铜箔与抛光蓝宝石之间良好的接触条件,使用辐射式高温计观测到c取向蓝宝石在130～172 GPa冲击高压下的红外辐射。实验信号显示,位于近红外波段的蓝宝石冲击辐射随着压力的增加而变强;强度对比显示,蓝宝石的近红外发射强于界面发射。基于冲击作用下滑移带的温度高于冲击平衡温度的概念,将蓝宝石体内滑移带温度作为蓝宝石发射温度代入线性吸收公式,从而将蓝宝石发光强度的增加和界面冷却引起的发光强度下降相结合;将得到的界面一蓝宝石发射强度数值模拟结果与实验结果相比较,发现二者能够重合。由实验信号的上升趋势得到三个压力下0.85μm近红外波长处蓝宝石的冲击吸收系数数值。     

蓝宝石基片的处理方法对ZnO薄膜生长行为的影响

采用反应射频磁控溅射方法，在经过不同方法处理的蓝宝石基片上，在同一条件下沉积了ZnO薄膜.利用原子力显微镜、X射线衍射、反射式高能电子衍射等分析技术，对基片和薄膜的结构、表面形貌进行了系统表征.研究结果显示，不同退火条件下的蓝宝石基片表面结构之间没有本质的差异，均为α-Al₂O₃ (001)晶面，但基片表面形貌的变化较大.在不同方法处理的蓝宝石基片上生长的ZnO薄膜均具有高c轴取向的织构特征，但薄膜的表面形貌差异较大.基片经真空退火处     

低能Kr+离子束诱导蓝宝石晶体实验研究

使用微波回旋共振离子源制备蓝宝石(A向)自组织纳米结构,研究不同入射角度下Kr+离子束刻蚀蓝宝石表面形成的自组织纳米结构及其形成过程.采用等离子体与离子束刻蚀设备在不同入射角度下对蓝宝石样品表面进行刻蚀并通过Taylor Surf CCI2000非接触式表面测量仪和原子力显微镜分别对刻蚀后的蓝宝石样品的刻蚀速率及表面形貌进行分析.研究表明:当离子束能量为400eV,加速电压为200V,离子束流密度为310μA/cm2时,小角度入射下,蓝宝石样品表面出现纵向尺度较小的有序点状纳米结构;随着入射角度的增加,样品表面形成条纹状纳米结构,30°时形成短程有序且纵横比为0.87的条纹状结构;入射角度继续增加,纵向高度减小直至纳米结构消失;当角度达到60°附近,蓝宝石表面又出现条纹状结构,70°时形成了短程有序且纵横比为1.07的条纹状结构.自组织纳米结构的形成先以"岛状"形式出现,随后岛上生长出条纹状纳米结构,随着刻蚀时间的增加,岛状条纹结构纵向尺度增大且有序性增强,纳米结构的横向周期不变.     

静水压力对Al14Mn2P16磁光性质影响的密度泛函理论研究

采用第一性原理，研究不同静水压力（0~20 GPa）下Al₁₄Mn₂P₁₆的弹性与磁光性质.计算得到基态是铁磁态.弹性稳定性判据表明该体系是稳定的.研究发现磁矩随静水压力的增加而减小.静水压力低于5 GPa时，居里温度达到184 K，随着静水压力的增加略有下降；有趣的是，当静水压力高于5 GPa时，随着静水压力的增加，居里温度急剧下降，在18 GPa时消失.同时还发现随静水压力的增加可见光范围的吸收峰有明显的蓝移，当静水压力达到20 GPa时，可见光范围的吸收峰消失.     

Pressure, temperature and plasma frequency effects on the band structure of a 1D semiconductor photonic crystal

In this work using the transfer-matrix formalism we study pressure, temperature and plasma frequency effects on the band structure of a 1D semiconductor photonic crystal made of alternating layers of air and GaAs. We have found that the temperature dependence of the photonic band structure is negligible, however, its noticeable changes are due mainly to the variations of the width and the dielectric constant of the layers of GaAs, caused by the applied hydrostatic pressure. On the other hand, by using the Drude's model, we have studied the effects of the hydrostatic pressure by means of the variation of the effective mass and density of the carriers in n-doped GaAs, finding firstly that increasing the amount of n-dopants in GaAs, namely, increasing the plasma frequency, the photonic band structure is shifted to regions of higher frequencies, and secondly the appearance of two regimes of the photonic band structure: one above the plasma frequency with the presence of usual Bragg gaps, and the other, below this frequency, where there are no gaps regularly distributed, with their width diminishing with the increasing of the plasma frequency as well as with the appearance of more bands, but leaving a wide frequency range in the lowest part of the spectrum without accessible photon states. Also, we have found characteristic frequencies in which the dielectric constant equals for different applied pressures, and from which to higher or lower values the photonic band structure inverts its behavior, depending on the value of the applied hydrostatic pressure. We hope this work may be taken into account for the development of new perspectives in the design of new optical devices.     

Imaging of internal stress around a mineral inclusion in a sapphire crystal: application of micro‐Raman and photoluminescence spectroscopy

We developed a micro‐Raman and photoluminescence imaging technique for visualizing the internal stress fields in a sapphire crystal. The technique was applied to an Australian sapphire gemstone with a zircon inclusion. Considering piezospectroscopic effects on Raman and photoluminescence spectra, the Raman shifts of sapphire around the zircon inclusion were converted to hydrostatic pressure and deviatoric components of stress tensor. The internal stress was highly concentrated at the tips of the zircon crystal, where the deviatoric stress and the hydrostatic pressure component reached 700 and 470 MPa, respectively. Generation of compressive stress on the crystal surface of zircon can be explained by the difference in thermal expansion coefficients and elastic constants between sapphire and zircon. In general, internal stress fields induced by mineral inclusions reflect the pressure and temperature conditions at which the host sapphire gemstones were crystallized. Thus, the present technique can be utilized to identify the origin of gemstones. Copyright © 2012 John Wiley & Sons, Ltd.     

Pressure induced structural change in PbPc studied by infrared and UV–visible spectroscopy and theoretical calculation

Lead phthalocyanine (PbPc) has a non-planar ‘shuttle-cock’ structure with a C_4v molecular symmetry and forms a one-dimensional column in the crystal. We measured infrared and UV–visible spectra for the PbPc crystal under high hydrostatic pressure by using a diamond anvil cell. The IR spectrum of PbPc shows three strong peaks in the 1000–1200 cm⁻¹ region. With increasing pressure, the intensity ratio of the middle peak to the other two peaks increased. This result suggests a structural transformation of the PbPc molecule from the shuttle-cock structure toward the planar structure with increasing pressure. In the UV–visible spectra, two remarkable changes were observed under high pressure: the peak intensity of the band at 2.7 eV was decreased, and the band at 1.5 eV was shifted to lower energy and broadened. The former feature suggests that the highest occupied molecular orbital (HOMO) band is not filled perfectly in the solid-state of PbPc under ambient pressure, and that the filling of the HOMO band occurs with increasing pressure. The change on the low energy band at 1.5 eV due to increasing pressure can be attributed to an increase in the intermolecular interaction.     

Electronic structure of half-metallic ferromagnet Co<Subscript>2</Subscript>MnSi at high-pressure

In this study, first principles calculation results of the half-metallic ferromagnetic Heusler compound Co₂MnSi are presented. All calculations are based on the spin-polarized generalized gradient approximation (σ-GGA) of the density functional theory and ultrasoft pseudopotentials with plane wave basis. Electronic structure of related compound in cubic L2₁ structure is investigated up to 95 GPa uniform hydrostatic pressure. The half-metal to metal transition was observed around ~70 GPa together with downward shift of the conduction band minimum (CBM) and a linear increase of direct band gap of minority spins at Γ-point with increasing pressure. The electronic density of states of minority spins at Fermi level, which are mainly due to the cobalt atoms, become remarkable with increasing pressure resulting a sharp decrease in spin polarization ratio. It can be stated that the pressure affects minority spin states rather than that of majority spins and lead to a slight reconstruction of minority spin states which lie below the Fermi level. In particular, energy band gap of minority spin states in equilibrium structure is obviously not destroyed, but the Fermi level is shifted outside the gap.     

Electronic and optical properties of distorted rare-earth manganite under hydrostatic pressure

The effect of hydrostatic pressure on the crystal structure, electronic and optical properties of distorted rare-earth manganite TbMnO₃ has been studied on the basis of first-principle calculations. The results reveal that the band gaps reduce quadratically with increasing pressure. The optical properties of TbMnO₃ predict that the peaks in the dielectric function shift to higher photon energy due to the transformation of inner electronic states with increasing pressure. Otherwise, the peaks in the reflectivity spectra and loss function were also found to move to higher photon energy with pressure increasing and the relationships between the positions of these peaks and pressure can be fitted by third order polynomial expressions.     

Compression behavior and spectroscopic properties of insensitive explosive 1,3,5-triamino-2,4,6-trinitrobenzene from dispersion-corrected density functional theory

Using dispersion corrected density functional theory, we systematically examined the pressure effect on crystal structure, cell volume, and band gap of 1,3,5-triamino-2,4,6-trinitrobenzene(TATB) to understand its extraordinary chemical stability. Analysis of the Mulliken population and the electron density of states implied a possible charge transfer in TATB with increasing pressure. Raman and infrared spectra of TATB under hydrostatic pressure up to 30 GPa were simulated.The observed strong coupling between NH_2 groups and NO_2 groups with increasing pressure, which is considered to have a tendency of energy transfer with these vibrational modes, was analyzed. The pressure-induced frequency shift of selected vibrational modes indicated minor changes of molecular conformation mainly by the rotation of NH_2 groups. Compression behavior and spectroscopic property studies are expected to shed light on the physical and chemical properties of TATB on an atomistic scale.     

Hydrostatic-pressure-dependent electronic and optical properties of tungstate MnWO4: A first-principles study

The dependence of electronic structure and optical properties of tungstate MnWO₄ on hydrostatic pressure is presented using the first-principles method based on density functional theory. The calculation results show that the energy band gap of MnWO₄ decreases along three different stages with pressure increasing, from which it is deduced that the material will transform into the metal state at about 134.7 Gpa. Meanwhile, the crystal structure of MnWO₄ also undergoes three different stages. Besides, it is found that the energy range of Mn 3d states and O 2s states expand gradually with pressure as well the peak of them reduce accordingly. In addition, the results show that the peaks’ position in the imaginary part of dielectric function and the absorption band edge of MnWO₄ are also influenced by the external pressure.