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1.
吴成国  武文远  龚艳春  戴斌飞  何苏红  黄雁华 《物理学报》2015,64(11):114213-114213
采用基于密度泛函理论的第一性原理计算研究了Zn2GeO4晶体在高压下的电子结构和带隙变化行为. 研究结果发现, 随着压强的增加, Zn2GeO4 能带间隙先变大, 在压强为9.7 GPa时达到最大值, 然后减小. 通过电子态密度、电荷布居数和电子差分密度分布图的研究分析可知:在低压区域(0< P< 9.7 GPa), 带隙的变大主要是由于原子间距离的减小造成的共价性增强和Ge原子随压强的变大局域性增强引起的; 在高压区域(P>9.7 GPa), 则是出现了离域现象, 诱发了离域电子的产生, 从而使带隙减小.  相似文献   

2.
从第一性原理出发,在局域密度近似下,采用基于密度泛函理论的平面波超软赝势计算方法系统地研究了高压对BaHfO3电子结构与光学性质的影响.能带结构分析表明;无压强和施加正压强作用时,BaHfO3为直接带隙绝缘体,而施加负压强时,BaHfO3则转变为间接带隙半导体;BaHfO3的带隙随压强增加而减小,且具有明显的非线性关系.对光学性质的分析发现:施加正压强后,光学吸收带边产生蓝移;负压强作用时介电函数虚部尖峰减少,光学吸收带边产生红移;施加压强后BaHfO3的静态介电常数和静态折射率均增大.上述研究表明施加高压有效调制了BaHfO3的电子结构和光学性质,计算结果为BaHfO3光电材料的设计与应用提供了理论依据.  相似文献   

3.
通过理论计算研究了BaF2在高压下的晶体结构及物理性质.结果表明,在3.5和18.3 GPa,BaF2依次经历了Fm■m-Pnma-P63/mmc两次结构相变,相变过程伴随着体积的塌缩,均为一级相变.约15 GP时,Pnma相晶轴压缩性出现异常,表现为随压强增大,晶轴bo轻微增加,ao略微减小.对其电子态密度进行分析发现,在16 GPa以后,由于F1原子的py+pz与px轨道电子离域,导致其带隙随压强增加而降低.在约20 GPa时,Pnma相完全转变为P63/mmc相,相变完成.对BaF2的拉曼峰位随压强变化进行了计算,为其高压拉曼光谱行为提供了相应的理论依据.计算了P63/mmc相在不同压强下的声子色散曲线,揭示了其卸压过程中的滞后机制,计算结果还预测该物相至少可以稳定到80 GPa.  相似文献   

4.
于峰  王培吉  张昌文 《物理学报》2011,60(2):23101-023101
采用基于第一性原理的线性缀加平面波方法(FP-LAPW),研究Al掺杂SnO2材料Sn1-xAlxO2 (x= 0,0.0625,0.125,0.1875,0.25)的电子结 构和光学性质,包括能带结构、电子态密度、介电函数和其他一些光学性质.计算结果表明,掺杂Al之后价带上部分折叠态增加,价带宽度发生收缩,对导带底起作用的Sn 5s态减少,使得带隙增宽,且态密度整体向高能方向发生移动.随着Al掺杂量的增加带隙越来越宽,Al杂质能级在导带部分与Sn 5p态电子相互作用逐渐增强,虚部谱中的第一介电峰的强度随掺杂Al浓度增大而减弱.同时,吸收谱及其他光学谱线与介电函数虚部谱线相对应,各谱线均发生蓝移现象,对应带隙增宽,从理论上指出了光学性质与电子结构之间的内在关系. 关键词: 能带结构 态密度 光学性质 介电函数  相似文献   

5.
基于密度泛函理论体系下的广义梯度近似(GGA),利用第一性原理方法研究了BaHf0.5Ti0.5O3的电子结构和光学性质.计算结果表明,BaHf0.5Ti0.5O3是一种间接带隙半导体材料,其导带底主要由Ba、Hf和Ti的d态电子构成,价带顶则主要由O的p态、Hf和Ti的d态电子构成;理论计算的介电函数最高峰的峰位与实验结果吻合较好,相对误差小于4%;吸收系数最大峰值为2.43×105cm-1,且吸收主要集中在低能区,静态折射率为2.01,能量损失峰出现在13.24 eV处.研究结果为BaHf0.5Ti0.5O3光电材料设计与应用提供了理论依据.  相似文献   

6.
研究高压条件下均苯四甲酸(C10H6O8)材料的结构和性质对探索有机半导体材料的应用有积极意义.基于密度泛函理论的第一性原理赝势平面波方法,开展了0-300 GPa压强下C10H6O8晶体的结构、电子和光学性质的研究.晶格常数在压强20 GPa和150 GPa下出现了明显跳变,且原子之间随着压强变化反复地出现成键/断键现象,表明压强可诱导晶体结构变化.电子结构的性质表明,0 GPa的C10H6O8晶体是带隙为3.1 eV的直接带隙半导体,而压强增加到150 GPa时,带隙突变为0 eV,表明了晶体由半导体转变为导体.当压强为160 GPa时,晶体又变成了能隙约为1eV的间接带隙半导体,这可能是费米能级附近仅受O-2p轨道电子影响所导致.通过对C10H6O8晶体介电函数的分析,再次验证了晶体在150 GPa时发生了结构相变.同时...  相似文献   

7.
传统硫族化合物中阳离子相同时,随着阴离子原子序数的增加,价带顶逐渐升高,带隙呈减小趋势.在A2BX4基(A=V,Nb,Ta;B=Si,Ge,Sn;X=S,Se,Te)化合物中,观察到随着阴离子原子序数增加,其带隙呈现反常增大的现象.为了探究其带隙异常变化的原因,基于第一性原理计算,对A2BX4基化合物的电子结构展开系统地研究,包括能带结构、带边相对位置、轨道间耦合作用以及能带宽度等影响.研究发现,Nb2SiX4基化合物中Nb原子4d轨道能量明显高于阴离子p轨道,其价带顶和导带底主要由Nb原子4d轨道相互作用组成,其带宽主要影响带隙大小.Nb2SiX4基化合物的带隙大小通过Nb—Nb和Nb—X键共同作用于Nb原子4d轨道的宽度来控制.当阴离子序数增加时,Nb—Nb键长增加,其相互作用减弱,由Nb原子4d轨道主导的能带变宽,带隙减小;另一方面,Nb—X键长增加又使Nb原子4d带宽变窄,带隙增加,并且Nb—X键长增长占主导,所以带隙最终呈现异常增加的趋势.  相似文献   

8.
类MgB2硼化物晶体电子结构比较研究   总被引:5,自引:0,他引:5       下载免费PDF全文
柴永泉  靳常青  刘邦贵 《物理学报》2003,52(11):2883-2889
应用准确的第一原理方法,对8种类MgB2超导体结构的二硼化物进行了电子结构 比较研究,发现其中的超导体具有特殊的能带属性.对其在高压下态密度的变化情况做了对照. 关键词: 硼化物 态密度 能带 高压  相似文献   

9.
马昊  刘磊  路雪森  刘素平  师建英 《物理学报》2015,64(24):248201-248201
采用基于密度泛函理论第一性原理方法, 研究了对称性为Pmn21的正交结构聚阴离子型硅酸盐Li2FeSiO4及其相关脱锂相LiFeSiO4的电子结构, 并进一步采用玻尔兹曼理论对其输运性质进行计算. 电荷密度分析表明, 由于强Si–O共价键的存在使Li2FeSiO4晶体结构在嵌脱锂过程中始终保持稳定, 体积变化率只有2.7%. 能带结构与态密度计算结果表明, 费米能级附近的电子结构主要受Fe-d轨道中电子的影响, Li2FeSiO4 的带隙宽度明显小于LiFeSiO4, 说明前者的电子输运能力优于后者. 输运性质计算表明, 电导率在300–800 K时对温度的变化并不敏感, 同时也证明了Li2FeSiO4晶体的电导率大于LiFeSiO4晶体, 与能带和态密度分析结论一致.  相似文献   

10.
吴木生  徐波*  刘刚  欧阳楚英 《物理学报》2013,62(3):37103-037103
采用密度泛函理论框架下的第一性原理平面波赝势方法, 研究了Cr和W掺杂对单层二硫化钼(MoS2)晶体的电子结构性质的影响. 计算结果表明: 当掺杂浓度较高时, W对MoS2的能带结构几乎没有影响, 而Cr的掺杂则影响很大, 表现为能带由直接带隙变为间接带隙, 且禁带宽度减小. 通过进一步分析, 得出应力的产生是导致Cr掺杂的MoS2电子结构变化的最直接的原因.  相似文献   

11.
用密度泛函理论和非谐振子模型计算了晶体HgGa2S4和Hg0.5Cd0.5Ga2S4的能带结构、态密度、化学成键及线性、非线性光学性质。结果表明:HgGa2S4的价带顶部主要是Ga-S成键态的贡献,导带底部主要是Ga-S反键态的贡献; Hg0.5Cd0.5Ga2S4的价带顶部主要由S-3p轨道组成,导带底部主要是Ga-S反键态的贡献。布居分析表明Ga-S键主要是共价成分,而Hg-S和Cd-S键主要是离子成分。HgGa2S4的折射率计算值与实验值在低能量区很好吻合。另外,HgGa2S4的能隙计算值比Hg0.5Cd0.5Ga2S4小,而二阶非线性极化率比Hg0.5Cd0.5Ga2S4大。  相似文献   

12.
杨春燕  张蓉  张利民  可祥伟 《物理学报》2012,61(7):77702-077702
采用基于第一性原理密度泛函理论的平面波赝势方法,对0.5NdAlO3-0.5CaTiO3晶体进行结构优化,并对其能带结构,态密度和光学性质进行了理论计算.结构优化后晶格参数与实验数据相符合,误差小于1%;能带计算结果表明0.5NdAlO3-0.5CaTiO3为间接带隙,带隙值为0.52eV;费米面附近的能带由Nd-4f,O-2p,Nd-4p,Al-3p,Ti-4d层的电子态密度确定.同时也计算了该结构的介电函数,反射率和复折射率等光学性质.  相似文献   

13.
A theoretical study on Sb-doped SnO2 has been carried out by means of periodic density functional theory (DFT) at generalized gradient approximation (GGA) level. Stability and conductivity analyses were performed based on the formation energy and electronic structures. The results show that Sn0.5Sb0.5O2 solid solution is stable because the formation energy of Sn0.5Sb0.5O2 is −0.06 eV. The calculated energy band structure and density of states showed that the band gap of SnO2 narrowed due to the presence of the Sb impurity energy levels in the bottom of the conduction band, namely there is Sb 5s distribution of electronic states from the Fermi level to the bottom of conduction band after the doping of antimony. The studies provide a theoretical basis to the development and application of Sn1−xSbxO2 solid solution electrode.  相似文献   

14.
陈东  余本海  王春雷  高涛 《中国物理》2007,16(7):2056-2061
In this paper the crystal structure, electronic structure and hydrogen site occupation of LaNi4.5Al0.5Hy hydride phase (y = 5.0, 6.0) have been investigated by using full-potential linearized augmented plane wave method. The hydrogen atoms were found to prefer the 6m, 12o and 12n sites, while no 4h sites were occupied. A narrowed Ni-d band is found due to the lattice expansion, the total density of states at EF increases with y, which indicates that the compounds become less stable. The interaction between Al and Ni, H plays a dominant role in the stability of LaNi4.5Al0.5 hydride phase. The smaller the shift of EF towards the higher energy region, the more stable the compounds will be. The obtained results are compared with experimental data and discussed in the light of previous works.  相似文献   

15.
Thermal stability, interfacial structures and electrical properties of amorphous (La2O3)0.5(SiO2)0.5 (LSO) films deposited by using pulsed laser deposition (PLD) on Si (1 0 0) and NH3 nitrided Si (1 0 0) substrates were comparatively investigated. The LSO films keep the amorphous state up to a high annealing temperature of 900 °C. HRTEM observations and XPS analyses showed that the surface nitridation of silicon wafer using NH3 can result in the formation of the passivation layer, which effectively suppresses the excessive growth of the interfacial layer between LSO film and silicon wafer after high-temperature annealing process. The Pt/LSO/nitrided Si capacitors annealed at high temperature exhibit smaller CET and EOT, a less flatband voltage shift, a negligible hysteresis loop, a smaller equivalent dielectric charge density, and a much lower gate leakage current density as compared with that of the Pt/LSO/Si capacitors without Si surface nitridation.  相似文献   

16.
The microstructures and the microwave dielectric properties of the (1 − x)(Mg0.95Co0.05)TiO3x(Na0.5La0.5)TiO3 ceramic system were investigated. Two-phase system was confirmed by the XRD patterns and the EDX analysis. A co-existed second phase (Mg0.95Co0.05)Ti2O5 was also detected. The microwave dielectric properties are strongly related to the density and the matrix of the specimen. A new microwave dielectric material 0.88(Mg0.95Co0.05)TiO3–0.12(Na0.5La0.5)TiO3, possessing an excellent combination of dielectric properties: εr  22.36, Q × f  110,000 GHz (at 9 GHz), τf  2.9 ppm/°C), is proposed as a candidate dielectric for GPS patch antennas.  相似文献   

17.
Ba0.5Sr0.5TiO3 (BST) thin films were deposited on copper foils via sol-gel method with La2O3 as a buffer layer. The films were processed in almost inert atmosphere so that the substrate oxidation was avoided while allowing the perovskite film phase to crystallize. The existence of a La2O3 buffer layer between the BST thin film and Cu foil improved the dielectric constant and reduced the leakage current density of the BST thin film. Meanwhile, the BST thin film exhibited ferroelectric character at room temperature, which was contrast to the para-electric behavior of the film without the buffer layer. Effects of La2O3 buffer layer on the crystallizability and microstructure of BST thin films were also investigated.  相似文献   

18.
杨天应  蒋书文  李汝冠  姜斌 《中国物理 B》2012,21(10):106801-106801
Tunable and switchable Ba 0.5 Sr 0.5 TiO 3 film bulk acoustic resonators(FBARs) based on SiO 2 /Mo Bragg reflectors are explored,which can withstand high temperature for the deposition of Ba x Sr 1 x TiO 3(BST) films at 800 C.The dc bias-dependent resonance may be attributed to the piezoelectricity of the BST film induced by an electrostrictive effect.The series resonant frequency is strongly dc bias-dependent and shifts downwards with dc bias increasing,while the parallel resonant frequency is only weakly dc bias-dependent and slightly shifts upwards at low dc bias( 45 V) while downwards at higher dc bias.The calculated relative tunability of shifts at series resonance frequency is around 2.3% and the electromechanical coupling coefficient is up to approximately 8.09% at 60-V dc bias,which can be comparable to AlN FBARs.This suggests that a high-quality tunable BST FBAR device can be achieved through the use of molybdenum(Mo) as the high acoustic impedance layer in a Bragg reflector,which not only provides excellent acoustic isolation from the substrate,but also improves the crystallinity of BST films withstanding higher deposition temperature.  相似文献   

19.
马玉彬 《物理学报》2009,58(7):4976-4979
研究了氧空位对La0.5Ca0.5MnO3 (LCMO)多晶块材的电输运和磁性质的影响. 随着氧空位的增加, 样品在高温段的电阻率一直增加, 并满足绝热小极化子模型, 而低温段的电阻率先下降后上升, 并出现明显的dR/dT>0的行为, 直至最后变为绝缘的. 氧空位的增加抑止了反铁磁相的出现, 使得脱氧的LCMO样品不发生反铁磁转变, 进一步增加氧空位则会抑制铁磁相. 关键词: 0.5Ca0.5MnO3')" href="#">La0.5Ca0.5MnO3 反铁磁相变 铁磁相变 脱氧  相似文献   

20.
赵静波  杜红亮  屈绍波  张红梅  徐卓 《中国物理 B》2011,20(6):67701-067701
Effects of A-site non-stoichiometry on the structural and electrical properties of 0.96K0.5+xNa0.5+xNbO3- 0.04LiSbO3 lead-free piezoelectric ceramics were examined for 0 ≤ x ≤ 0.02. The piezoelectric coefficients exhibited a maximum, d33 = 187 pC/N at x = 0.0075, coinciding with the maximum of the grain size and the apparent density at x = 0.0075. The apparent density and the piezoelectric coefficients decreased with increasing x at higher x which was likely due to the crystal geometrical distortion of 0.96K0.5+xNa0.5+xNbO3-0.04LiSbO3. In addition, super-large grains were found and this may be due to liquid phase sintering. Excess (K++Na+) attracted a sum of space charges to keep the charge neutral, resulting in charge leakage during the course of ceramic polarization, influencing the piezoelectric and ferroelectric properties. These findings are of importance for guiding the design of K0.5Na0.5NbO3-based lead-free ceramics with enhanced electrical properties.  相似文献   

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