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In this paper, the structure of cubic CaTiO3 (001) surfaces with CaO and TiO2 terminations has been studied from density functional calculations. It has been found that the Ca atom has the largest relaxation for both kinds of terminations, and the rumpling of the CaO-terminated surface is much larger than that of TiO2-terminated surface. Also we have found that the metal atom relaxes much more prominently than the O atom does in each layer. The CaO-terminated surface is slightly more energetically favourahle than the TiO2-terminated surface from the analysis of the calculated surface energy. 相似文献
3.
Density functional theory within the local density approximation is used to investigate the effect of the oxygen vacancy on the LaGaO_3/SrTiO_3(001) heterojunction. It is found that the energy favorable configuration is the oxygen vacancy located at the 3~(rd) layer of the STO substrate, and the antiferrodistortive distortion is induced by the oxygen vacancy introduced on the SrTiO_3 side. Compared with the heterojunction without introducing oxygen vacancy, the heterojunction with introducing the oxygen vacancy does not change the origin of the two-dimensional electron gas(2DEG), that is, the 2DEG still originates from the d_(xy) electrons, which are split from the t~(2g) states of Ti atom at interface; however the oxygen vacancy is not beneficial to the confinement of the 2DEG. The extra electrons caused by the oxygen vacancy dominantly occupy the 3d_(x~2-y~2) orbitals of the Ti atom nearest to the oxygen vacancy, thus the density of carrier is enhanced by one order of magnitude due to the introduction of oxygen vacancy compared with the density of the ideal structure heterojunction. 相似文献
4.
Surface rumples and band gap reductions of cubic BaZrO3 (001) surface studied by means of first-principles calculations
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Electronic properties of the (001) surface of cubic BaZrO3 with BaO and ZrO2 terminations have been studied using first-principles calculations. Surface structure, partial density of states, band structure and surface energy have been obtained. We find that the largest relaxation appears in the first layer of atoms, and the relaxation of the BaO-terminated surface is larger than that of the ZrO2-terminated surface. The surface rumpling of the BaO-terminated surface is also larger than that of the ZrO2-terminated surface. Results of surface energy calculations reveal that the BaZrO3 surface is likely to be more stable than the PbZrO3 surface. 相似文献
5.
用紧束缚的Hartree-Fock自洽场方法对聚偏氟乙烯(PVDF)β相的全反式结构链进行了第一性原理计算.在结构方面,计算得出,相邻F原子对平均距离为0264nm 相邻H原子对平均距离为0255nm 和F原子相连的C原子的平均距离为0.260nm 和H原子相连的C原子的平均距离为0.257nm.电偶极矩方面,计算得出单体的平均电偶极矩为3.98×10-30C·m(三个单体的链) 4.40×10-30C·m(六个单体的链) 4.44×10-30C·m(十一个单体的链).结构和电偶极矩的计算值与实验值基本符合.最后预测了全反式链的振动模式
关键词:
聚偏氟乙烯β相全反式结构链 Hartree-Fock自洽场方法 相似文献
6.
The first-principles calculations are employed to investigate the stability, magnetic, and electrical properties of the oxide heterostructure of LaAlO3/SrTiO3(110). By comparing their interface energies, it is obtained that the buckled interface is more stable than the abrupt interface. This result is consistent with experimental observation. At the interface of LaAlO3/SrTiO3(110) heterostructure, the Ti–O octahedron distortions cause the Ti t2 gorbitals to split into the twofold degenerate dxz/dyz and nondegenerate dxy orbitals. The former has higher energy than the latter. The partly filled two-fold degenerate t2 gorbitals are the origin of two-dimensional electron gas, which is confined at the interface. Lattice mismatch between LaAlO3 and SrTiO3leads to ferroelectric-like lattice distortions at the interface, and this is the origin of spin-splitting of Ti 3d electrons. Hence the magnetism appears at the interface of LaAlO3/SrTiO3(110). 相似文献
7.
利用全势线性缀加平面波法,对Mg2Si的几何结构和电子结构进行了计算,得到了稳定的晶格参数以及能带和电子态密度.能带结构表明,Mg2Si为间接带隙半导体,禁带宽度为020 eV.在此基础上利用玻尔兹曼输运理论和刚性带近似计算了材料的电导率、Seebeck系数和功率因子.结果表明,在温度为700 K时p型和n型掺杂的Mg2Si功率因子达到最大时的最佳载流子浓度分别为7749×1019 cm-3和
关键词:
2Si')" href="#">Mg2Si
全势线性缀加平面波法
热电输运性质 相似文献
8.
Potts-Ising model for simulation of polarization switching in polycrystalline ferroelectrics
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This paper proposes a scheme based on the Potts and Ising models for
simulating polarization switching of polycrystalline ferroelectrics
using the Monte Carlo method. The polycrystalline texture with
different average grain size is produced from the Potts model. Then
Ising model is implemented in the polycrystalline texture to produce
the domain pattern and hysteresis loop. The domain patterns and
hysteresis loops have been obtained for polycrystalline texture with
different average grain size. From the results of domain pattern
evolution process under an applied electric field using this scheme,
an extended domain, which covers more than one grain with
polarization aligned roughly in the same direction, has been
observed during the polarization reversal. This scheme can well
reproduce the basic properties of polycrystalline ferroelectrics and
is a valuable tool for exploring the physical properties of
polycrystalline ferroelectrics. 相似文献
9.
Ferroelectric Properties of Polycrystalline Ceramics with Dipolar Defect Simulated from the Potts--Ising Model
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Physical properties of polycrystailine ferroelectrics including the contributions of the fixed dipolar defects and the average grain size in the Potts-Ising model are simulated by using the Monte Carlo method. Domain pattern, hysteresis loop and switching current of the polarization reversal process are obtained. Two processes are considered in our simulation. In the first one, the grain texture of ferroelectric ceramics are produced from the Ports model, and then the Ising model is implemented in the obtained polycrystailine texture to produce the domain pattern, hysteresis loop and switching current. It is concluded that the defect has the ability to decrease the remnant polarization P~ as well as the coercive field E~. The back switching is obviously observed after the electric field is off, and it shows some variation after introducing the fixed dipolar defect. Meanwhile, the spike of the switching current is found to lower with the increasing defect concentration and the decreasing average grain size. 相似文献
10.
利用传统的固相反应分别在1250℃,1300℃,1350℃.烧结条件下制备出钙钛矿结构的La0.9Sr0.1FeO3陶瓷样品.样品的XRD粉末衍射结果显示不同烧结温度的La0.9Sr0.1FeO3陶瓷样品都是单相的正交结构,同时晶胞体积随着烧结温度的升高而减小.从样品的SEM结果看出,随着烧结温度的升高,晶粒逐渐变大,并且晶粒间的空隙逐渐减小,样品更加致密.在室温到800℃的
关键词:
铁酸镧陶瓷
热电性能
烧结温度 相似文献