0.5NdAlO3-0.5CaTiO3电子结构及光学性质的第一性原理计算

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.     

YFeO3的电子结构和光学性质的第一性原理研究

稀土正铁氧体YFeO₃呈正交钙钛矿结构,其晶体和纳米晶材料在电极材料、 传感器和光催化领域具有重要的应用价值.用平面波赝势方法,采用广义梯度近似、改进的Perdew-Burke-Emzerhof交换-关联势、 实空间超软赝势计算方案,研究了YFeO₃晶体的几何结构、电子结构和光学性质. 计算得到的晶格参量与报道的实验结果一致.通过对能带结构、态密度、介电函数、吸收系数和光电导率的计算和分析, 确定YFeO₃是直接能隙半导体,能隙E_g约为2.22 eV,阐明了YFeO₃晶体和纳米晶具有较好的可见光催化性能.     

Heusler合金Li2AlX(X=Ga，In)的晶格动力学和电子特性

本文计算了Heusler合金Li₂AlGa和Li₂AlIn的晶格参数、体积模量、体积模量的一阶导数、 电子能带结构、声子色散曲线和声子态密度,并与密度泛函理论中的广义梯度近似计算结果进行比较. 计算的晶格参数与文献有很好的一致性. 两个Heusler合金的电子能带结构表明它们是半金属结构. 并利用声子色散曲线和声子密度图研究Heusler合金晶格动力学. Li₂AlGa和Li₂AlIn Heusler合金在基态呈现动力学稳定.     

Al掺杂的尖晶石型LiMn2O4的结构和电子性质

采用基于密度泛函理论的第一性原理方法, 在广义梯度近似(GGA)和GGA+U方法下对尖晶石型LiMn₂O₄及其Al掺杂 的尖晶石型LiAl_0.125Mn_1.875O₄晶体的结构和电子性质进行了计算. 结果表明: 采用GGA方法得到尖晶石型LiMn₂O₄是立方晶系结构, 其中的Mn离子为+3.5价, 无法解释它的Jahn-Teller 畸变. 给出的LiMn₂O₄能带结构特征也与实验结果不符. 而采用GGA+U方法得到在低温下的LiMn₂O₄和其掺杂 体系LiAl_0.125Mn_1.875O₄的晶体都是正交结构, 与实验一致. 也能明确地确定Mn的两种价态Mn³⁺/Mn⁴⁺的分布并且能够说明Mn³⁺O₆的z方向有明显的Jahn-Teller 畸变, 而Mn⁴⁺O₆则没有畸变. LiMn₂O₄的能带结构与实验比较也能够符合. 采用GGA+U方法对Al掺杂体系的LiAl_0.125Mn_1.875O₄的研究表明, 用Al替换一个Mn不会明显地改变晶体的电子性质, 但可以有效地消除Al³⁺O₆ 八面体的Jahn-Teller畸变, 从而改善正极材料LiMn₂O₄的性能, 这与电化学实验的观察结果相一致.     

过渡金属(Fe,Co,Ni,Zn)掺杂金红石TiO2的电子结构和光学性质

采用基于密度泛函理论的第一性原理方法对未掺杂以及不同浓度过渡金属Fe,Co,Ni,Zn掺杂金红石TiO₂的超晶胞体系进行了几何优化,并讨论了其晶格常数,电子能带结构和光学性质.研究结果表明:掺杂前后的晶格参数与实验值偏差在3.6%以下;适量的过渡金属掺杂不但影响体系能带结构,拓宽光吸收范围,而且扮演着俘获电子的重要角色,有利于光生电子-空穴对的有效分离以及增强光吸收能力;Fe,Co,Ni,Zn最佳理论掺杂体系分别为Ti_0.75Fe_0.25O₂,Ti_0.75Co_0.25O₂,Ti_0.75Ni_0.25O₂,Ti_0.83Zn_0.17O₂;Fe,Co,Ni3d态分裂为t_2g和e_g态,分别贡献于价带高能级和导带低能级部分,促进了电子-空穴对的生成,从而可提高TiO₂的光催化性能;Zn3d态电子成对填满轨道,不易被激发,故光催化活性无明显提高.     

Cr4+:Ca2GeO4激光晶体生长及结构表征

采用助熔剂法,以CaCl₂为助熔剂,生长Cr⁴⁺ :Ca₂GeO₄新型近红外可调谐激光晶体.通过X射线衍射(XRD)、激光Raman光谱、X射线光电子能谱(XPS)等方法对晶体进行结构表征.结果表明,得到的晶体为单斜晶系镁橄榄石结构的低温γ-Cr⁴⁺ :Ca₂GeO₄单晶,晶格参数为a=5.3209 (1 =0.1 nm)     

压力对纳米CoFe2O4/SiO2复合材料结构的影响

 采用溶胶-凝胶工艺和高温高压实验技术,制备了纳米CoFe₂O₄/SiO₂复合材料。利用X射线衍射仪、扫描电子显微镜和振动样品磁强计,对样品的结构、微观形貌和磁性进行了研究,并对CoFe₂O₄中阳离子的占位情况进行了讨论。结果表明,随着处理压力的升高,样品的晶粒尺寸增大,晶格常数减小,比饱和磁化强度增大。通过计算结果可以推断,压力的升高导致CoFe₂O₄中的部分Fe³⁺从A位移向了B位,而部分Co²⁺则从B位移向了A位。     

NaREO2 (RE= Lu，Y) 的制备及其结构的研究

用高温固相法制备了NaLuO₂和NaYO₂晶体粉体.制备纯相的NaLuO₂粉体晶体困难，而制备纯相NaYO₂粉体晶体相对容易.为了测定NaLuO₂产物中含少量Lu₂O₃不纯相的量，用X射线衍射绝标法确定了样品中这两者的重量比和谱峰比的关系，得到了绝标法常数k^Lu₂O₃相似文献   

Yb:CaF2-SrF2激光晶体光谱性能以及热学性能的研究

采用坩埚下降法生长了Yb: CaF₂-SrF₂晶体,测试了该晶体的吸收和荧光光谱 以及在不同温度下晶体的热扩散系数和热膨胀系数,并且计算了晶体的热膨胀系数以及在常温下的热导率. 采用对比的方法,对晶体的吸收光谱,荧光光谱,热学性能进行了分析.从吸收和荧光光谱结果表明: 在掺杂相对较高浓度的SrF₂的混晶中, Yb³⁺吸收截面和发射截面比较大. Yb: CaF₂-SrF₂ (19%)晶体在1040 nm附近的发射截面比较大,光谱也比较宽. 这说明在掺杂相同浓度Yb时,混晶中CaF₂, SrF₂的比例不同,晶体的光谱性质不同, 主要原因是在混晶中晶体的无序度不同,晶体对称性降低,形成低对称光学中心. 从热扩散系数计算的热导率结果看出晶体具有比较好的热导率.     

UO2声子密度的分子动力学模拟

对UO₂在300～3000 K的分子动力学模拟结果的讨论,计算得到了体系的晶格参数均方位移和UO₂中铀和氧的速度自相关函数得到的声子密度．在模拟计算中,采用了两种原子相互作用势,其中由Basak势计算优化的晶格参数与报道的实验数据符合的非常好;两种势函数得到的均方位移和Bredig态都比较好．最后,讨论了UO₂的声子密度,随着温度的逐渐升高,声子密度的强度是逐渐增大的,并且,振动曲线是随着温度的增加逐渐向低频部分平移并变得逐渐平稳;氧原子的     

Density functional studies of selected metal dioxides

This study investigates the optical properties of selected metal oxides due to their high dielectric constants. The local-spin-density approximation plus Hubbard U (commonly called LDA+U) is used in a study of the structural, mechanical and optical properties of UO₂. The inclusion of a Hubbard U correction to 5f electrons of uranium changes UO₂ from a metal to an insulator and, therefore, has a dramatic effect on the localisation of the electron spin and charge density of uranium. However although the band gap can be reproduced using the effective U parameter, which is equal to 3.5 eV and optical properties were calculated in our previous work, it is difficult to calculate ionic contribution to the static dielectric constant within LDA+U formalism for this compound. It is shown in the present work that the electronic structures of both ceria and thoria exhibit similarities to urania within LDA or PBE functional implementations. Within this functional and linear response theory one can easily calculate static dielectric permittivity and it is shown that in agreement with experiment the predicted values are an order of magnitude larger than the dielectric constant of SiO₂. In this work, high accuracy, first-principles calculations are also used to compare properties of urania versus ceria and thoria and how these similarities can help in understanding these compounds. It is also shown that the B3LYP functional predicts slightly overestimated band gaps for ceria and thoria as well as smaller than experimentally observed electronic contribution to the static dielectric constant, while the index of refraction is well reproduced for thoria.     

Electronic and lattice vibrational properties of cubic BaHfO3 from first principles calculations

Through first principles calculations, we investigated the electronic structure and lattice vibrational properties of BaHfO₃. The optimized lattice constant of BaHfO₃ is in agreement with experimental and theoretical results. Our results show that cubic BaHfO₃ is an insulator with an indirect band gap of 3.5 eV. Besides, the calculation using the screened exchange local density approximation (sX-LDA) has been performed with the predicted minimum gap of 5.3 eV. The phonon dispersion curves of BaHfO₃ were also calculated. All positive phonon frequencies in the Brillouin zone were found, indicating the stability of BaHfO₃ structure.     

Study on the electronic structure and optical properties of different Al constituent Ga1−xAlxAs

Using quantum mechanics GASTEP software package based on the first principle density function theory, the electronic structure and optical properties of Ga_1−xAl_xAs at different Al constituent are calculated. Result shows that with the increase of Al constituent, the band gap of Ga_1−xAl_xAs increases and varies from direct band gap to indirect band gap; the absorption band edge and the absorption peak move to high-energy side; the static reflectivity decreases. With the increasing of the incident photon energy, Ga_1−xAl_xAs shows metal reflective properties in certain energy range. With the increasing of Al constituent, static dielectric constant decreases and the intersection of dielectric function and the x-axis move towards high-energy side; the peak of energy loss function move to low-energy side and the peak value reduces.     

Mechanical,electronic and optical properties of SeZnO3: a GGA+U study

ABSTRACT

Based on first principles computations, the structural, mechanical, electronic band structure, and optical properties of SeZnO₃ compound have been predicted. The dependence of selected observables of SeZnO₃ compound on the effective U (the Hubbard on-site Coulomb repulsion) parameter has been investigated in detail. The elastic constant, Young’s modulus, bulk modulus, shear modulus, Poisson ratio, anisotropic factor, acoustic velocity, and Debye temperature have been computed. The calculated electronic band structure and density of states indicate that SeZnO₃ is a semiconductor material and has indirect band gap. The computations of the optical spectra, as a function of the incident photon radiation in 0–35?eV energy range has also been performed and the interband transitions are examined. The results indicate that Hubbard parameter plays a crucial role in explaining mechanical, electronic, and optical properties of SeZnO₃.     

Pressure effect on electronic,elastic and optical properties of Eu:CaF2 crystal: a first-principles study

The structure, electronic structure, elastic and optical properties of pure CaF₂ and Eu:CaF₂ are investigated by performing the generalized gradient approximation in the frame of density functional theory. The obtained lattice constant, band structure, elastic constants and imaginary part of dielectric function of pure CaF₂ agree well with the experimental and other theoretical results. These properties of Eu:CaF₂ are also calculated, and it follows that Eu doping leads to the crystal structure distorted, as well as the spin polarization of the system. Especially an impurity band is introduced in the bandgap, above the Fermi level, in the band structure of the Eu:CaF₂, narrowing the bandgap. In addition, it is observed that the optical peaks of Eu:CaF₂ shift towards the longer wavelength side, and the peak intensities drop compared with pure CaF₂. Furthermore, Eu doping induces a series of new peaks in the optical properties, which is probably caused by the transitions of the 4f electrons of the Eu atoms. It is worth mentioning that the effect of pressure on the optical properties of Eu:CaF₂ is also studied, we can hold that the optical peaks will have a blueshift.     

PuO2和α-Pu2O3光学性质的经验势模拟

用GULP程序拟合出α-Pu₂O₃的Pu-O作用BMH经验势参数.结合氧离子壳模型势,运用分子静力学和动力学计算出PuO₂和α-Pu₂O₃理想晶体的结构参数和光学性质.结果显示：它们的空间群、晶胞参数、密度和熵等,与文献报道值接近,相对误差均小于1.2%;并计算出PuO₂和α-Pu₂O₃的高频和静态介电张量、红外介电函数谱、晶格振动 关键词： 2')" href="#">PuO₂ 2O₃')" href="#">α-Pu₂O₃ 光学性质     

Si掺杂β-Ga2O3的第一性原理计算与实验研究

采用基于密度泛函理论(DFT)的第一性原理平面波超软赝势(USPP)法, 在广义梯度近似(GGA)下计算了本征β-Ga₂O₃和Si掺杂β-Ga₂O₃的能带结构、电子态密度、差分电荷密度和光学特性. 在蓝宝石衬底(0001)晶面上用脉冲激光沉积(PLD)法制备了本征β-Ga₂O₃和Si掺杂β-Ga₂O₃薄膜, 测量了其吸收光谱和反射光 关键词： 第一性原理 超软赝势 密度泛函理论 2O₃')" href="#">Si掺杂β-Ga₂O₃     

First principles study of the electronic and optical properties of SbTaO4

The electronic density of states (DOS), band structure and optical properties of orthorhombic SbTaO₄ are studied by first principles full potential-linearized augmented plane wave (FP-LAPW) method. The calculation is done in the framework of density functional theory with the exchange and correlation effects treated using generalized gradient approximation (GGA). We find an indirect band gap of 1.9 eV at the R→Γ symmetry direction of the Brillouin zone in SbTaO₄. It is observed that there is a strong hybridization between Ta-5d and O-2p electronic states which is responsible for the electronic properties of the system. Using the projected DOS and band structure we have analyzed the interband contribution to the optical properties of SbTaO₄. The real and imaginary parts of the dielectric function of SbTaO₄ are calculated, which correspond to electronic transitions from the valence band to the conduction band. The band gap obtained is in close agreement with the experimental data.