Pressure effects on structural,elastic and electronic properties of BaZnO2: first-principles study

The structural, elastic and electronic properties of BaZnO₂ under pressure are investigated by the plane wave pseudopotential density functional theory (DFT). The calculated lattice parameters and unit cell volume of BaZnO₂ at the ground state are in good agreement with the available experimental data and other theoretical data. The pressure dependences of elastic constants C_ij, bulk modulus B, shear modulus G, B/G, Poisson’ s ratio σ, Debye temperature Θ and aggregate acoustic velocities V_P and V_S are systematically investigated. It is shown that BaZnO₂ maintains ductile properties under the applied pressures. Analysis for the calculated elastic constants has been made to reveal the mechanical stability and mechanical anisotropy of BaZnO₂. At the ground state, the calculated compressional and shear wave velocities are 8.26 km/s and 1.81 km/s, respectively, and the Debye temperature Θ is 240.8 K. The pressure dependences of the density of states and the bonding property of BaZnO₂ are also investigated.     

Strain-tunable electronic,elastic, and optical properties of CaI2 monolayer: first-principles study

ABSTRACT

The effects of biaxial strain on the electronic structure and the elastic and optical properties of monolayer CaI₂ were studied using first-principles calculations. The two-dimensional (2D) equation of state for monolayer CaI₂ as fit in a relative area of 80–120% is more accurate. The band gap can be tuned under strain and reached a maximum at a tensile strain of 4%. Under compressive strains, the absorption spectrum showed a significant red shift at higher strains. The static reflectance and static refractive index decreased in the strain range of ?10% to 10%.     

Structural,elastic, electronic and optical properties of platinum-based superconductor SrPt3P under pressure: a first-principles study

The structural, elastic, electronic and optical properties of the platinum-based superconductor SrPt₃P under pressure are investigated by the generalized gradient approximation with the Perdew–Burke–Ernzerhof exchange-correlation functional in the framework of density-functional theory. The calculated structural parameters (a, c) and the primitive cell volume V of SrPt₃P at the ground state are in good agreement with the available experimental data and seem to be better than other calculated results. The pressure dependences of the elastic constants \mathop C\nolimits_{ij}, bulk modulus B, shear modulus G, Young’s modulus E and Poisson’s ratio σ of SrPt₃P are also obtained successfully. The computed elastic constants indicate that SrPt₃P is mechanically stable up to 100 GPa. The obtained B/G is 2.56 at the ground state, indicating that SrPt₃P behaves in a ductile manner. The ratio B/G also increases with growing pressures, indicating that the structure becomes more and more ductile. Even though SrPt₃P is an ionic-covalent crystal, the obtained density of states shows that it has metallic characteristic. These conclusions can be further demonstrated by analysing the charge and Mulliken population. In addition, we have investigated the dielectric function and the loss function. It is found that the dielectric function in (E||x, E||y) is isotropic, whereas the directions (E||x, E||z) are anisotropic; the effect of pressure on the loss function of the deep ultraviolet region gradually increases as the pressure increases.     

Mg, Sr掺杂CaF2电子结构及光学性质的第一性原理研究

采用基于密度泛函理论(DFT)的第一性原理方法对纯CaF2晶体和Mg、Sr掺杂CaF2体系的晶体结构、电学以及光学性质进行了详细的对比研究, 结果表明: 与纯CaF2晶体相比, 掺杂体系的带隙变窄且形成新的态密度峰, 费米面附近出现F与Mg、Sr原子间轨道杂化加强现象. 另外, 掺杂体系仅表现出介电性质, 其对紫外光的吸收强度大大减弱, 而Ca7SrF16掺杂体系在25.44 eV处产生新的小吸收峰. CaF2晶体掺入Mg、Sr原子后, 体系在紫外光区的消光系数减小且对紫外光的透过率增大. 此外, 掺杂体系的反射谱峰和损失函数峰均发生红移且峰值显著降低.     

Mg, Sr掺杂CaF2电子结构及光学性质的第一性原理研究

采用基于密度泛函理论(DFT)的第一性原理方法对纯CaF2晶体和Mg、Sr掺杂CaF2体系的晶体结构、电学以及光学性质进行了详细的对比研究, 结果表明: 与纯CaF2晶体相比, 掺杂体系的带隙变窄且形成新的态密度峰, 费米面附近出现F与Mg、Sr原子间轨道杂化加强现象. 另外, 掺杂体系仅表现出介电性质, 其对紫外光的吸收强度大大减弱, 而Ca7SrF16掺杂体系在25.44 eV处产生新的小吸收峰. CaF2晶体掺入Mg、Sr原子后, 体系在紫外光区的消光系数减小且对紫外光的透过率增大. 此外, 掺杂体系的反射谱峰和损失函数峰均发生红移且峰值显著降低.     

First-principles study of elastic and electronic properties of layered ternary nitride SrZrN2 under pressure

The structural, elastic, and electronic properties of SrZrN₂ under pressure up to 100?GPa have been carried out with first-principles calculations based on density functional theory. The calculated lattice parameters at 0?GPa and 0?K by using the GGA-PW91-ultrasoft method are in good agreement with the available experimental data and other previous theoretical calculations. The pressure dependence of the elastic constants and the elastic-dependent properties of SrZrN₂, such as bulk modulus B, shear modulus G, Young's modulus E, Debye temperature Θ, shear and longitudinal wave velocity V_S and V_L, are also successfully obtained. It is found that all elastic constants increase monotonically with pressure. When the pressure increases up to 140?GPa, the obtained elastic constants do not satisfy the mechanical stability criteria and a phase transition might has occurred. Moreover, the anisotropy of the directional-dependent Young's modulus and the linear compressibility under different pressures are analysed for the first time. Finally, the pressure dependence of the total and partial densities of states and the bonding property of SrZrN₂ are also investigated.     

硫化锡电子结构和光学性质的量子尺寸效应

基于密度泛函理论的第一性原理计算,系统研究了硫化锡(SnS)晶体、纳米单层及多层的结构稳定性、电子结构和光学性质.结果表明:由于相对弱的层间范德瓦尔斯力作用,SnS单层纳米片可以像石墨烯等二维材料一样从块体中剥离出来;受制于量子尺寸效应和层间相互作用的影响,SnS的结构稳定性随层数减少而逐渐减弱,其带隙随层数减少而逐渐增大;由于材料的本征激发和吸收取决于电子结构,因此改变SnS材料的层数可以到达调控其光学性质的目的;SnS块体和纳米结构的主要光学吸收峰起源于Sn-5s,5p和S-2p轨道之间的电子跃迁;并且从块体到单层纳米结构,SnS的光学吸收峰出现明显的蓝移.本文的研究将有助于SnS材料在太阳能电池领域的应用.     

First-principles calculations for electronic, optical and thermodynamic properties of ZnS

The electronic, optical and thermodynamic properties of ZnS in the zinc-blende （ZB） and wurtzite （WZ） structures are investigated by using the plane-wave pseudopotential density functional theory （DFT）. The results obtained are consistent with other theoretical results and the available experimental data. When the pressures are above 20.5 and 27 GPa, the ZB-ZnS and the WZ-ZnS are converted into indirect gap semiconductors, respectively. The critical point structure of the frequency-dependent complex dielectric function is investigated and analysed to identify the optical transitions. Moreover, the values of heat capacity Cv and Debye temperature θ at different pressures and different temperatures are also obtained successfully.     

Structural, electronic, and optical properties of ZnOl_xSex alloys using first-principles calculations

The structural, electronic, and optical properties of binary ZnO, ZnSe compounds, and their ternary ZnOl_xSex alloys are computed using the accurate full potential linearized augmented plane wave plus local orbital （FP-LAPW ＋ lo） method in the rocksalt （B 1） and zincblende （B3） crystallographic phases. The electronic band structures, fundamental energy band gaps, and densities of states for ZnO1_xSex are evaluated in the range 0 〈 x 〈 1 using Wu-Cohen （WC） generalized gradient approximation （GGA） for the exchange-correlation potential. Our calculated results of lattice parameters and bulk modulus reveal a nonlinear variation for pseudo-binary and their ternary alloys in both phases and show a considerable deviation from Vegard＇s law. It is observed that the predicted lattice parameter and bulk modulus are in good agreement with the available experimental and theoretical data. We establish that the composition dependence of band gap is semi-metallic in B1 phase, while a direct band gap is observed in B3 phase. The calculated density of states is described by taking into account the contribution of Zn 3d, O 2p, and Se 4s, and the optical properties are studied in terms of dielectric functions, refractive index, reflectivity, and energy loss function for the B3 phase and are compared with the available experimental data.     

ZnTe结构相变、电子结构和光学性质的研究

运用密度泛函理论体系下的投影缀加波方法, 对闪锌矿和朱砂相结构的ZnTe在高压下的状态方程和结构相变进行了研究, 并分析了相变前后的原胞体积、电子结构和光学性质. 结果表明: 闪锌矿结构转变为朱砂相结构的相变压力为8.6 GPa, 并没有出现类似材料高压导致的金属化现象, 而是表现出间接带隙半导体特性. 相变后, 朱砂相结构Zn和Te原子态密度分布均向低能级方向移动, 带隙变小; 轨道杂化增强, 更有利于Te 5p与Zn 3d间的电子跃迁, 介电常数虚部主峰明显增强, 但宏观介电常数不受压力的影响.     

LiGaX2(X=S,Se, Te)的电子结构,光学和弹性性质的第一性原理计算

采用基于第一性原理的密度泛函理论赝势平面波方法,对LiGaX₂(X=S, Se, Te)的能带结构、态密度、光学以及弹性性质进行了理论计算. 能带结构计算表明LiGaS₂ 的禁带宽度为4.146 eV, LiGaSe₂ 的禁带宽度为3.301 eV, LiGaTe₂ 的禁带宽度为2.306 eV; 其价带主要由Ga-4p 层电子和X- np 层电子的能态密度决定; 同时也对LiGaX< 关键词： 电子结构 光学性质 弹性性质 LGX     

First-principles study of structural,electronic and optical properties of ZnF_2

The structural, electronic, and optical properties of rutile-, CaC12-, and PdF2-ZnF2 are calculated by the plane-wave pseudopotential method within the density functional theory. The calculated equilibrium lattice constants are in reasonable agreement with the available experimental and other calculated results. The band structures show that the rutile-, CaCl2-, and PdF2-ZnF2 are all direct band insulator. The band gaps are 3.63, 3.62, and 3.36 eV, respectively. The contribution of the different bands was analyzed by the density of states. The Mulliken population analysis is performed. A mixture of covalent and weak ionic chemical bonding exists in ZnF2. Furthermore, in order to understand the optical properties of ZnF2, the dielectric function, absorption coefficient, refractive index, electronic energy loss spectroscopy, and optical reflectivity are also performed in the energy range from 0 to 30 eV. It is found that the main absorption parts locate in the UV region for ZnF2. This is the first quantitative theoretical prediction of the electronic and optical properties of ZnF2 compound, and it still awaits experimental confirmation.     

UO2的电子结构及光学性质的第一性原理研究

采用局域自旋密度近似 (LSDA)和有效库仑相关能 (U) 方法研究了UO₂的晶格参数、能带结构和光学常数. 计算得到的UO₂晶体的晶格常数为5.40 ?,带隙宽度为1.82 eV,正确预测了UO₂的反铁磁性半导体基态性质. 能带结构和介电函数的分析结果表明,铀的6d电子在晶体场中发生劈裂形成两个能级,与实验结果较为符合.     

First-principles study of structural,elastic, electronic and thermodynamic properties of topological insulator Bi2Se3 under pressure

The structural, elastic, electronic and thermodynamic properties of the rhombohedral topological insulator Bi₂Se₃ are investigated by the generalized gradient approximation (GGA) with the Wu–Cohen (WC) exchange-correlation functional. The calculated lattice constants agree well with the available experimental and other theoretical data. Our GGA calculations indicate that Bi₂Se₃ is a 3D topological insulator with a band gap of 0.287 eV, which are well consistent with the experimental value of 0.3 eV. The pressure dependence of the elastic constants C_ij, bulk modulus B, shear modulus G, Young’s modulus E, and Poisson’s ratio σ of Bi₂Se₃ are also obtained successfully. The bulk modulus obtained from elastic constants is 53.5 GPa, which agrees well with the experimental value of 53 GPa. We also investigate the shear sound velocity V_S, longitudinal sound velocity V_L, and Debye temperature Θ_E from our elastic constants, as well as the thermodynamic properties from quasi-harmonic Debye model. We obtain that the heat capacity C_v and the thermal expansion coefficient α at 0 GPa and 300 K are 120.78 J mol^?1 K^?1 and 4.70 × 10^?5 K^?1, respectively.     

First-principles study of the electronic and optical properties of ZnO nanowires

The geometric, energetic, electronic structures and optical properties of ZnO nanowires (NWs) with hexagonal cross sections are investigated by using the first-principles calculation of plane wave ultra-soft pseudo-potential technology based on the density functional theory (DFT). The calculated results reveal that the initial Zn-O double layers merge into single layers after structural relaxations, the band gap and binding energies decrease with the increase of the ZnO nanowire size. Those properties show great dimension and size dependence. It is also found that the dielectric functions of ZnO NWs have different peaks with respect to light polarization, and the peaks of ZnO NWs exhibit a significant blueshift in comparison with those of bulk ZnO. Our results gives some reference to the thorough understanding of optical properties of ZnO, and also enables more precise monitoring and controlling during the growth of ZnO materials to be possible.     

First-principles study of the structural, elastic, electronic, optical, and vibrational properties of intermetallic Pd2Ga

The structural, elastic, electronic, optical, and vibrational properties of the orthorhombic Pd₂Ga compound are investigated using the norm-conserving pseudopotentials within the local density approximation in the frame of density functional theory. The calculated lattice parameters have been compared with the experimental values and found to be in good agreement with these results. The second-order elastic constants and the other relevant quantities, such as the Young's modulus, shear modulus, Poisson's ratio, anisotropy factor, sound velocity, and Debye temperature, have been calculated. It is shown that this compound is mechanically stable after analysing the calculated elastic constants. Furthermore, the real and imaginary parts of the dielectric function and the optical constants, such as the optical dielectric constant and the effective number of electrons per unit cell, are calculated and presented. The phonon dispersion curves are derived using the direct method. The present results demonstrate that this compound is dynamically stable.     

Structural,electronic, and optical properties of ZnO_(1-x)Se_x alloys using first-principles calculations

The structural, electronic, and optical properties of binary ZnO, ZnSe compounds, and their ternary ZnO 1-x Se x alloys are computed using the accurate full potential linearized augmented plane wave plus local orbital (FP-LAPW + lo) method in the rocksalt (B1) and zincblende (B3) crystallographic phases. The electronic band structures, fundamental energy band gaps, and densities of states for ZnO 1-x Se x are evaluated in the range 0 ≤ x ≤ 1 using Wu-Cohen (WC) generalized gradient approximation (GGA) for the exchange-correlation potential. Our calculated results of lattice parameters and bulk modulus reveal a nonlinear variation for pseudo-binary and their ternary alloys in both phases and show a considerable deviation from Vegard's law. It is observed that the predicted lattice parameter and bulk modulus are in good agreement with the available experimental and theoretical data. We establish that the composition dependence of band gap is semi-metallic in B1 phase, while a direct band gap is observed in B3 phase. The calculated density of states is described by taking into account the contribution of Zn 3d, O2p, and Se 4s, and the optical properties are studied in terms of dielectric functions, refractive index, reflectivity, and energy loss function for the B3 phase and are compared with the available experimental data.     

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.     

Elastic,mechanical, electronic properties and hardness of Nb2AsC from first principles

The study aims at the elastic, mechanical, electronic properties and hardness of Nb₂AsC using first principles based on the density functional theory method within the generalised gradient approximation. The calculated lattice parameters of Nb₂AsC are in good agreement with the experimental data. The five independent elastic constants are firstly calculated as a function of pressure, and our results indicate that it is mechanically stable in the applied pressure. The elastic anisotropy is examined through the computation of the direction dependence of Young's modulus. The pressure dependences of the bulk modulus, shear modulus, average velocity of acoustic waves and Debye temperature of Nb₂AsC are systematically investigated. The band structure and density of states are discussed, and the results show that the strong hybridisations C p–Nb d and As p–Nb d would be beneficial to the structure stability of Nb₂AsC. Based on the Mulliken population analysis, the hardness of Nb₂AsC is predicted.     

Investigation of electronic,elastic, and optical properties of topological electride Ca_3Pb via first-principles calculations

Electrides are unique materials with the anionic electrons confined to the interstitial sites, expecting important applications in various areas. In this work, the electronic structure and detailed physical properties of topological electride Ca_3Pb are studied theoretically. By comparing the crystal structures and band structures of Ca_3Pb and Ca_3Pb O, we find that after removing O_2-ions from Ca_3Pb O, the remaining electrons are confined in the vacancies of the Ca_6 octahedra centers,playing the role as anions and forming an additional energy band compared with that of Ca_3Pb. These interstitial electrons partially result in the low work function of Ca_3Pb. Moreover, the calculated mechanic properties imply that Ca_3Pb has a strong brittleness. In addition, the dielectric functions and optical properties of Ca_3Pb are also analyzed.