应力作用下铁电超晶格BaTiO3/SrTiO3的结构和极化的第一性原理研究

通过第一性原理计算,研究了在不同应力作用下铁电超晶格BaTiO3/SrTiO3的结构以及自发极化的变化.结果显示,在应力作用下,晶格发生变形,并且沿着c轴在Ti原子和O原子之间电荷发生传输.随着应力的增加,超晶格中各类原子沿着c轴的位移都会有不同程度上的增加,造成了铁电超晶格的自发极化不断提高.此外,在该模型中,通过变化所施加的应力,可以控制超晶格的极化性质.     

SrHfO3和SrTiO3光学特性的第一性原理研究

用全电势线性缀加平面波法(FLAPW)计算了SrTiO₃和SrHfO₃的光学特性，即介电函数虚部ε₂(ω)、光学吸收系数I(ω)和反射率R(ω).对它们光学特性进行了对比分析，给出了它们光学特性的差别，并进行了解释.计算的SrTiO₃光学谱分别在4.4，7.4，8.3和23.6eV处出现峰值，且其在4.4eV处的峰值比较高而尖.计算结果与实验值符合得很好. 关键词： 平面波法计算 光学常量和参数 铁电体     

四方相BaTiO3铁电性的第一性原理研究

在广义梯度近似下，利用超软赝势对立方相和四方相BaTiO3晶胞中Ti原子沿c轴位移时体系的能量、原子间电子云重叠布局数和各原子上的净电荷等进行了自洽计算.结果显示，当Ti原子沿c轴位移0012nm时，四方相BaTiO3体系能量最低，其自发极化强度为0261C/m2，该结果与实验数据相符合；同时表明，O原子的2p轨道和Ti原子的3d轨道的杂 化是BaTiO3晶体出现铁电性的重要原因. 关键词： 四方相BaTiO3 铁电性 位移 态密度     

不同组分厚度比的LaMnO3/SrTiO3异质界面电子结构和磁性的第一性原理研究

基于密度泛函理论的第一性原理计算, 研究了(LaMnO₃)_n/(SrTiO₃)_m(LMO/STO)异质界面的离子弛豫、电子结构和磁性质. 研究表明, 不同组分厚度比及界面类型时, 离子弛豫程度各不相同, 并且界面处的电子性质受此影响较大. 对于n型界面, 当LMO的厚度达到6个单胞层后, 电子会从LMO转移到STO, 转移的电子占据界面层Ti原子的3d电子轨道, 界面处出现二维电子气. 对于n型界面(LMO)_n/(STO)₂, 随着LMO厚度数n的增加, 由离子弛豫造成的结构畸变减小, 而界面处Ti原子周围电子的态密度和自旋极化却增大, 表明高厚度比的n型界面有利于产生高迁移率的二维电子气和自旋极化. 而对于p型(LMO)₂/(STO)₈界面, 在STO一侧基本没有结构畸变, 界面处无电子转移和自旋极化现象. 通过计算平均静电势发现n型和p型界面处的势差大小相差2 eV, 解释了p型界面不容易发生电荷转移的原因.     

四方相BaTiO3缺陷性质的第一性原理计算

采用基于密度泛函理论的第一性原理方法,研究了BaTiO₃在四方相下的各种缺陷性质.计算结果表明,在富氧环境下,钛的中性氧空位、分肖特基缺陷2V^3-_Ti+3V²⁺_O形成能分别为最低;而当体系处在还原环境下时,氧空位逐渐成为主要缺陷,其形成能最低.由于四方相下存在较强的Ti—O键共价杂化,四方相下全肖特基缺陷V^2-_Ba关键词： 缺陷 第一性原理 3')" href="#">BaTiO₃     

应力作用下GdTiO_3磁序相变的第一性原理研究

采用基于密度泛函理论的第一性原理方法,系统研究了GdTiO_3薄膜在压缩应力和拉伸应力作用下的磁序相变.计算结果表明:1)在LaAlO_3压缩衬底的作用下,GdTiO_3薄膜从铁磁基态转变为G型反铁磁基态.该结果不同于YTiO_3和LaTiO_3在LaAlO_3压缩衬底作用时都呈现A型反铁磁基态的情况.若进一步加大压缩应力,例如在(001)平面施加YTiO_3衬底,此时GdTiO_3薄膜基态才为A型反铁磁态.2)在LaScO_3和BaZrO_3拉伸衬底的作用下,GdTiO_3薄膜的基态仍是铁磁态,但是随着拉伸应力的增大,A型反铁磁态的能量和铁磁态的能量差逐渐缩小,即GdTiO_3薄膜的基态有转变为A型反铁磁态的趋势.3)在外加应力的作用下,GdTiO_3薄膜基态的磁序发生了相变,但是其绝缘性并没有变,说明GdTiO_3薄膜仍为Mott型绝缘体.     

掺杂BaTiO3/SrTiO3多层膜与太赫兹波相互作用

掺杂半导体中的载流子吸收在THz波段非常明显,其相互作用研究是研制THz通信中的关键器件之一的基础。采用氟化氪（KrF）脉冲准分子激光烧蚀沉积（PLD）技术,制备了Ni掺杂BaTiO3/SrTiO3多层膜。基于辐射频率为3.09 THz、脉冲功率为10 mW量级的THz 量子级联激光器(QCL)光源研究了太赫兹波在Ni掺杂BaTiO3/SrTiO3多层膜中的传输,发现损耗主要是Ni颗粒的非共振吸收导致。     

Ru2Si3在应力作用下的第一性原理研究

采用基于第一性原理的密度泛函理论(Density functional theory)赝势平面波方法,对应力下Ru2Si3的电子结构和光学性质进行了理论计算和比较.计算结果表明:随着正应力的逐渐增大,导带向高能方向移动,带隙Eg明显展宽;随着负应力的逐渐增大,带隙缓慢减小并且始终为直接带隙.光学性质曲线随着负应力的不断...     

掺杂BaTiO3/SrTiO3多层膜与太赫兹波相互作用

掺杂半导体中的载流子吸收在THz波段非常明显,其相互作用研究是研制THz通信中的关键器件之一的基础。采用氟化氪（KrF）脉冲准分子激光烧蚀沉积（PLD）技术,制备了Ni掺杂BaTiO3/SrTiO3多层膜。基于辐射频率为3.09 THz、脉冲功率为10 mW量级的THz 量子级联激光器(QCL)光源研究了太赫兹波在Ni掺杂BaTiO3/SrTiO3多层膜中的传输,发现损耗主要是Ni颗粒的非共振吸收导致。     

SrTiO3掺杂La-K-Mn-O系统的电磁性质

用溶胶-凝胶制备了La_0.833K_0.167MnO₃-SrTiO₃ (LKMO/STO)系列样品，并研究了它们的结构、磁性和输运特性.X射线衍射实验表明，1200℃烧结的LKMO/STO (STLK12)是一个均匀的固溶相.其电阻率表现为绝缘体的行为，而纯La_0.833K_0.167MnO₃ (LKMO)样品随温度的升高则有金属-绝缘体转变.在低场下(μ₀H=0.02 T)，对STLK12样品，当温度从220 K降低到4 K时，磁电阻从0.2%升高到11%.在高场下(μ₀H=5.5 T)，随着温度降低，磁电阻几乎是线性增大.在4.2 K时，达到65%.比纯LKMO样品40%的磁电阻高出了25%. 我们用晶界处的自旋极化隧穿效应定性地解释了这种增强的磁电阻效应. 关键词： 低场磁电阻 高场磁电阻 自旋极化隧穿 钙钛矿     

The first-principles study of ferroelectric behaviours of PbTiO3/SrTiO3 and BaTiOn/SrTiO3 superlattices

We have performed the first-principles calculation to investigate the origins of ferroelectricities and different po- larization behaviours of superlattices BaTiO3/SrTiO3 and PbTiO3/SrTiO3. The density of state （DOS） and electronic charge profiles show that there are strong hybridizations between atoms Ti and O and between atoms Pb and O which play very important roles in producing the ferroelectricities of superlattices BaTiO3/SrTiO3 and PbTiO3/SrTiO3. Ow- ing to the decline of internal electric field in SrTiO3 （ST） layer, the tetragonality and polarizations of superlattices decrease with increasing the fraction of SrTiO3 in the superlattices. We find that the polarization of PbTiO3/SrTiO3 is largerthan that of BaTiO3/SrTiO3 at the same ratio of components, because the polarization mismatch between PbTiO3 and SrTiO3 is larger than that between BaTiO3 and SrTiO3. The polarization and tetragonality are en- hanced with respect to those of bulk tetragonal BaTiO3 in the superlattices BaTiO3/SrTiO3, while the polarization and tetragonality are reduced with respect to those of bulk tetragonal PbTiO3 in superlattices PbTiO3/SrTiO3.     

Superconductivity and structural instability in SrTiO3

Mattheiss has recently calculated the effects of the 105°K structural phase transition on the conduction band and Fermi surface of SrTiO₃. The implications of this calculation for the microscopic understanding of superconductivity in SrTiO₃ are explored. In particular, coupling constants for electron-soft phonon interactions are evaluated. Certain pieces of Fermi surface are coupled very strongly to the soft mode which drives the structural instability, but these pieces are depopulated in the distorted phase. It is concluded that, contrary to a suggestion of Appel, soft phonon modes do not affect superconductivity in SrTiO₃.     

Structural and electronic properties of Fe-doped BaTiO3 and SrTiO3

We have performed first principles calculations of Fe-doped BaTiO3 and SrTiO3. Dopant formation energy, structure distortion, band structure and density of states have been computed. The dopant formation energy is found to be 6.8eV and 6.5eV for Fe-doped BaTiO3 and SrTiO3 respectively. The distances between Fe impurity and its nearest O atoms and between Fe atom and Ba or Sr atoms are smaller than those of the corresponding undoped bulk systems. The Fe defect energy band is obtained, which mainly originates from Fe 3d electrons. The band gap is still an indirect one after Fe doping for both BaTiO3 and SrWiO3, but the gap changes from Γ-R point to Γ-X point.     

钛酸锶纳米颗粒界面层特性的光谱学研究

利用拉曼光谱和紫外—可见光漫反射吸收光谱研究了颗粒度为10—80 nm的钛酸锶纳米颗粒的界面层特性.研究发现,当样品颗粒度从80 nm减小至10 nm时,一阶极化TO₂模的拉曼强度有显著增加,表明在样品边界层中存在由增强表面缺陷偶极子造成的微极化区.相反,一阶非极化TO₃模的拉曼强度随颗粒度的减小而降低.同时,发现TO₂和TO₃模的频率随着颗粒度的减小而发生软化,表明Ti—O 键的键长随颗粒度减小而增加,与XRD观察到 关键词： 纳米钛酸锶颗粒 微极化区 晶格扩张 表面缺陷态     

First-principles study of photoconductivity in BaTiO3 with oxygen vacancies

The photoconductivity of BaTiO_2.5 with oxygen vacancy has been studied by the linear muffin-tin orbital method in the atomic sphere approximation (LMTO-ASA). The ground-state structure of BaTiO_2.5 is obtained by minimization of the total energy. The partial densities of states show that the occupied states at the bottom of the conduction band have primarily Ti d orbital character. The photoconductivity shows that two novel features, in the low energy side, can be attributed to the intraband transition of free electronic carriers in the vicinity of the Fermi level and the interband transition of the Ti 3d(yz) related band states, to the Ti 3d(xy,xz) related band states, respectively. In addition, it is also found that the anisotropy of photoconductivity is enhanced because of the introduction of oxygen vacancy. The system can show the conductive behavior of electronic carriers, which is qualitatively in agreement with a recent experimental finding.     

Strain induced ferroelectricity in the SrZrO3 / SrTiO3 superlattice: First principles study

The lattice distortion strain induced ferroelectricity in SrZrO₃/ SrTiO₃ superlattice is studied using first principles density functional theory. Within the tetragonal symmetry , the lattice distortion from the lattice mismatch in the superlattice structure is determined through energy minimization. This kind of lattice distortion leads to the formation of spontaneous polarization in the superlattice, although neither SrZrO₃ nor SrTiO₃ is ferroelectric. From analysis of the relative displacements of the cations and anions, we have found that the SrZrO₃ cell may make a greater contribution to the polarization in the SrZrO₃/ SrTiO₃ superlattice than the SrTiO₃ cell. An extremely large polarization of 42.7 μC/cm² has been predicted.     

Ferroelectric polarization reversal tuned by magnetic field in a ferroelectric BiFeO3/Nb-doped SrTiO3 heterojunction

Interfacial resistive switching of a ferroelectric semiconductor heterojunction is highly advantageous for the newly developed ferroelectric memristors. Moreover, the interfacial state in the ferroelectric semiconductor heterojunction can be gradually modified by polarization reversal, which may give rise to continuously tunable resistive switching behavior. In this work, the interfacial state of a ferroelectric BiFeO₃/Nb-doped SrTiO₃ junction was modulated by ferroelectric polarization reversal. The dynamics of surface screening charges on the BiFeO₃ layer was also investigated by surface potential measurements, and the decay of the surface potential could be speeded up by the magnetic field. Moreover, ferroelectric polarization reversal of the BiFeO₃ layer was tuned by the magnetic field. This finding could provide a method to enhance the ferroelectric and electrical properties of ferroelectric BiFeO₃ films by tuning the magnetic field.