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1.
First-principles study of structural stability and elastic property of pre-perovskite PbTiO3
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The structural stability and the elastic properties of a novel structure of lead titanate,which is named preperovskite PbTiO3 (PP-PTO) and is constructed with TiO6 octahedral columns arranged in a one-dimensional manner,are investigated by using first-principles calculations.PP-PTO is energetically unstable compared with conventional perovskite phases,however it is mechanically stable.The equilibrium transition pressures for changing from preperovskite to cubic and tetragonal phases are 0.5 GPa and 1.4 GPa,respectively,with first-order characteristics.Further,the differences in elastic properties between pre-perovskite and conventional perovskite phases are discussed for the covalent bonding network,which shows a highly anisotropic character in PP-PTO.This study provides a crucial insight into the structural stabilities of PP-PTO and conventional perovskite. 相似文献
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Uniaxial strain induced ferroelectric phase transitions in rutile TiO2 are investigated by first-principles calculations. The calculated results show that the in-plane tensile strain induces rutile TiO2, paraelectric phase with P4-2/mnm (D4h) space group, to a ferroelectric phase with Pm (Cs) space group,driven by the softening behaviour of the E_u1 mode. In addition, the out-of-plane tensile strain, vertical to the ab plane, leads to a ferroelectric phase with P42nm (C4v) space group, driven by the softening behaviour of the A2u mode. The critical tensile strains are 3.7% in-plane and 4.0% out-of-plane, respectively. In addition, the in-plane compression strain, which has the same structure variation as out-of-plane tensile strain due to Poisson effect, leads the paraelectric rutile TiO2 to a paraelectric phase with Pnnm (D2h) space group driven by the softening behaviour of the B1g mode. These results indicate that the sequence ferroelectric (or paraelectric) phase depends on the strain applied. The origin of ferroelectric stabilization in rutile TiO2 is also discussed briefly in terms of strain induced Born effective charge transfer. 相似文献
3.
First-principles study of structural stability and elastic property of pre-perovskite PbTiO3
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The structural stability and the elastic properties of a novel structure of lead titanate, which is named pre-perovskite PbTiO3 (PP-PTO) and is constructed with TiO6 octahedral columns arranged in a one-dimensional manner, are investigated by using first-principles calculations. PP-PTO is energetically unstable compared with conventional perovskite phases, however it is mechanically stable. The equilibrium transition pressures for changing from pre-perovskite to cubic and tetragonal phases are -0.5 GPa and -1.4 GPa, respectively, with first-order characteristics. Further, the differences in elastic properties between pre-perovskite and conventional perovskite phases are discussed for the covalent bonding network, which shows a highly anisotropic character in PP-PTO. This study provides a crucial insight into the structural stabilities of PP-PTO and conventional perovskite. 相似文献
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模拟了在低温底上沉积单层薄膜初期的表面形貌.提出了新的算法,实现了多个原子同时在沉积基底上移动的过程,克服了以往只能模拟基底上仅有一个运动原于的缺点,同时引入了沉积流量,并在此基础上讨论了移动步数、沉积流量等因素对生长的影响作用.模拟结果与实验相近,获得的花样具有分形特征. 相似文献
6.
First-principles study of the influences of oxygen defects upon the electronic properties of Nb-doped TiO_2 by GGA + U methods
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The influence of oxygen defects upon the electronic properties of Nb-doped TiO2has been studied by using the general gradient approximation(GGA)+U method. Four independent models(i.e., an undoped anatase cell, an anatase cell with a Nb dopant at Ti site(NbTi), an anatase cell with a Nb-dopant and an oxygen vacancy(NbTi+VO), and an anatase cell with a Nb-dopant and an interstitial oxygen(NbTi+Oi)) were considered. The density of states, effective mass, Bader charge, charge density, and electron localization function were calculated. The results show that in the NbTi+VOcell both eg and t2glevels of Ti 3d orbits make contributions to the electronic conductivity, and the oxygen vacancies(VO) collaborate with Nb-dopants to favor the high electrical conductivity by inducing the Nb-dopants to release more excess charges. In NbTi+Oi, an unoccupied impurity level appears in the band gap, which served as an acceptor level and suppressed the electronic conductivity. The results qualitatively coincide with experimental results and possibly provide insights into the preparation of TCOs with desirable conductivity. 相似文献
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采用基于密度泛函理论第一性原理GGA和GGA+U相结合的方法研究了不同掺杂浓度下锐钛矿相和金红石相Nb:TiO2的晶体结构、电子结构以及稳定性.结果表明:锐钛矿相Nb:TiO2能带结构与简并半导体类似,呈类金属导电机理.金红石相Nb:TiO2呈半导体导电机理.Nb原子比Ti原子电离产生出更多的电子.锐钛矿相Nb:TiO2中Nb原子的电离率比金红石相Nb:TiO2的大.以上结果说明锐钛矿相Nb:TiO2比金红石相Nb:TiO2更适宜用作TCO材料;掺杂浓度对其杂质能级,费米能级和有效质量都有影响.Nb原子掺杂浓度越高,材料电离率呈降低趋势;形成能计算结果显示:在富钛条件下不利于Nb原子的掺杂,而在富氧条件下有利于Nb原子的掺杂.对于金红石相和锐钛矿相Nb:TiO2,不论是在贫氧或富氧条件下,随着Nb原子掺杂浓度的提高,形成能均增大. 相似文献
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建立了电感耦合等离子体质谱法(ICP-MS)测定电子级丙二醇甲醚中银(Ag)、镉(Cd)和铅(Pb)含量的方法。样品经超纯水稀释后直接进样,采用标准加入法作为定量方法,选择待测同位素为107Ag,111Cd, 208Pb,并通过选择检测模式和碰撞/反应池气体流量有效消除质谱干扰。结果表明,在碰撞模式下利用动能歧视技术(KED), He流量为4 mL/min时,质谱干扰消除效果最佳。该方法的线性范围为0.2~5μg/L,线性相关系数大于0.9995,各元素检出限(LODs)为0.002~0.009μg/L,加标回收率为93.8%~104.2%,相对标准偏差(RSDs)小于9.5%。使用KED-ICP-MS法可以准确测定电子级丙二醇甲醚中Ag,Cd和Pb的含量。 相似文献
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采用基于密度泛函理论的第一性原理计算了锐钛矿相和金红石相TiO2:Nb的晶体结构、电子结构和光学性质. 结果表明, 在相等的摩尔掺杂浓度下(6.25%), 锐钛矿相TiO2:Nb的导带底电子有效质量小于金红石相TiO2:Nb, 且前者室温载流子浓度是后者的两倍左右, 即具有更大的施主杂质电离率, 从而解释了锐钛矿相TiO2:Nb比金红石相TiO2:Nb具有更优异电学性能的实验现象. 光学计算也表明锐钛矿相在可见光区有更大的透过率, 从而在理论上解释了锐钛矿相TiO2:Nb比金红石相TiO2:Nb更适于做透明导电材料的原因. 计算结果与实验数据能较好符合.
关键词:
2:Nb')" href="#">TiO2:Nb
第一性原理
电子结构
光学性能 相似文献
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对于搭载单向积分TDI探测器的推扫式空间光学相机,探测器的积分方向是限制卫星敏捷机动任务规划的一项重要限制。利用在光学系统中加入法线方向与光轴成一定角度的平面镜可以改变系统物像正倒关系而不影响光程及像质的特点,设计了光学双向推扫系统。为了验证其方案的合理性,设计并装调了光学双向推扫相机工程样机。对该相机进行外景成像实验,成像实验结果与预期一致,光路切换效果明显,验证了其适应两种飞行方向的能力。总结工程样机研制过程,提出了后续需要考虑的问题,为后续光学双向推扫相机在型号上应用打下基础。 相似文献