Pseudopotential Plane Wave Research Articles

Effect of iodic acid concentration in preparation of zinc iodate: Experimental characterization of Zn(IO3)2, and its physical properties from density functional theory

We synthesized pure Zn(IO3)2 structures employing a chemical method and characterized them using the electron microscopy to understand the effect of acidity on particle size. The average particle size of Zn(IO3)2 sample was measured to be 46 nm. We analyzed the results of X-ray diffraction characterization, scanning electron microscopy (SEM), UV–vis absorbance and FTIR spectra. Structural, mechanical, electronic, and related linear optical properties of monoclinic Zn(IO3)2 have been explored using density functional theory (DFT) methodology based on pseudo-potential plane wave method approach. The electronic structure shows that Zn(IO3)2 has an indirect band gap of 2.59 eV. This value is underestimated, due to DFT shortcoming, compared to the experimental optical band gap that was extracted from the absorbance curve and evaluated at 3.53 eV. The dielectric functions and associated optical responses spectra were calculated. The present zinc iodate could be considered as a promising material for optoelectronics and nonlinear optics applications.

Symmetry breaking in the solid state of 9,10-anthracene amino acid conjugates as seen by X-ray diffraction and NMR spectroscopy

Three novel structures of 9,10-anthracene amino acid conjugates have been determined by combination of single crystal and powder X-ray diffraction measurements, pseudopotential plane wave DFT optimizations and 13C solid state NMR spectroscopy, including GIPAW calculation of the NMR parameters. All three structures show anti-conformation of amino acid side chains attached to the anthracene unit. For compounds Ant–(CO–Phe-OMe)2, (1) and Ant–(CO–Gly-Phe-OMe)2 (2), anti-conformation is in accordance with nearly centrosymmetric crystallographic structures, while for Ant–(CO–Val-OMe)2 (3), anti-conformation is in accordance with approximate 2-fold molecular axis passing through the plane of anthracene unit. Centres of inversion in 1 and 2 are approximate due to the usage of optically pure amino acids. Rotation axis in 3 is approximate due to the displacement of molecules from crystallographic 2-fold axes present in tetragonal P41212 space group, resulting in a structure more accurate described in space group P212121.

Prediction of the structural, electronic, and piezoelectric properties of narrow-bandgap compounds FeVX (X = P, As, Sb)

A systematic theoretical investigation is carried out on the possible piezoelectric effect in the half-Heusler FeVX (X = P, As, Sb) compounds crystallizing in the cubic MgAgAs-type structure C1b by combining density functional theory (DFT) and perturbation theory (DFPT) based on the pseudopotential plane wave (PP-PW) method implemented in the ABINIT code. The ground-state properties such as the lattice constants, and the bulk modulus and its pressure derivative are obtained using both the local density approximation and the generalized gradient approximation for the exchange–correlation functional, and the results are compared with other studies. The results for the electronic properties reveal that all the compounds exhibit semiconducting behavior with a narrow indirect bandgap. In addition, the elastic, dielectric, and piezoelectric constants are computed using density functional perturbation theory. The title compounds are found to exhibit a good electromechanical coupling coefficient (k14). No experimental or theoretical data are available for their piezoelectric properties. Thus, the results of this study can be considered to represent theoretical predictions of the properties of new piezoelectric half-Heusler compounds that can be selected based on the values of their piezoelectric coefficient (e14), which are greater than the value of 0.16 C/m2 measured empirically for GaAs. Finally, the results presented herein shed light on the use of such piezoelectricity as a possible effect in various applications such as micromechanical actuators, sensors, and self-powered devices.

Study the effect of magnesium doping concentration on structural and optoelectronic response of NaCa1-xMgxF3 fluoro-perovskite: First-principles computation

Methodology of all-electron self-consistent ultra-soft pseudopotential plane wave in PBE Generalized Gradient density approximations have been applied to investigate structural, electronic and optical properties of cubic pure and magnesium doped NaCaF3 fluoro-perovskite. Our evaluated optimized structural parameters for pure NaCaF3 are well in agreement with the already reported results and optimized structural parameters for magnesium doped (1.41 %, 2.82 % and 4.23 %) NaCaF3 are reported first time. The electronic band structure calculation for pure and magnesium doped NaCaF3 has revealed a direct band transition with the bandgap values of 4.773 eV–3.325 eV, respectively. The degree of localized electrons in different bands is confirmed by total and partial densities of states. The transitions in optical properties of pure and magnesium doped NaCaF3 material were recognized by assigning corresponding peaks obtained and are discussed in line of structural-electronic determinations. This is the first theoretical study of cubic crystal structure of magnesium doped NaCaF3 as far as we know.

PWDFT.jl: A Julia package for electronic structure calculation using density functional theory and plane wave basis

We describe the implementation of PWDFT.jl, a package for electronic structure calculations written in Julia programming language using plane wave basis set and pseudopotentials. In this package, a typical Kohn–Sham density functional theory (KSDFT) is divided into three steps: initializing the molecular or crystalline structure, constructing the Kohn–Sham Hamiltonian, and solving the Kohn–Sham problem using self-consistent field (SCF) calculation. To facilitate various tasks involved in these steps, we provide several custom data types which are transparent and easy to be modified. Basic operations such as wave function orthogonalization, action of kinetic and potential operators to wave functions and iterative diagonalization of Hamiltonian have been implemented in pure Julia. Several algorithms to solve the Kohn–Sham problems such as self-consistent field and direct energy minimization have also been implemented in PWDFT.jl. To assess the validity of our implementation, we present the results of total energy calculations against the well-established ABINIT package. We also show how one can use PWDFT.jl to write a simple self-consistent field implementation. Program summaryProgram Title:PWDFT.jlCPC Library link to program files:http://dx.doi.org/10.17632/b87xzmzm2z.1Licensing provisions: GPL-v2Programming language: JuliaNature of problem: Electronic structure of interacting electrons in materialSolution method: Kohn–Sham density functional theory, using plane wave basis set and pseudopotentialsAdditional comments including restrictions and unusual features: Due to the precompilation step, the program may appear to be slow at the first call. Parallelization is not yet considered.

A new approach to regulate the photoelectric properties of two-dimensional SiC materials: first-principles calculation on B-N co-doping

This paper describes a new approach to regulate the photoelectric properties of two-dimensional SiC materials. The first-principles pseudo-potential plane wave method is used to calculate the geometric structure, electronic structure and optical properties of two-dimensional (2D) SiC co-doped by the adjacent elements of C-Si (such as B and N). The results show that: after B-N co-doping, the supercell lattices of 2D SiC are observed obviously deformation near the doped atoms. Meanwhile, the band structures of 2D SiC co-doped by B-N become rich. As the impurity level enters the forbidden band, the band gap decreases, and the distribution of density of states near the Fermi level changes accordingly. The calculation of optical properties shows that the ability to absorb electromagnetic waves of 2D SiC has been enhanced obviously in the low energy range after B-N co-doping. The reason is originated from the transition of the 2p state of B and N. At the same time, the static dielectric constant increases and the peak of reflectivity decreases. The above results indicate that the optoelectronic properties of 2D SiC can be modulated by co-doping B-N.

The magnesium uranyl tricarbonate octadecahydrate mineral, bayleyite: Periodic DFT study of its crystal structure, hydrogen bonding, mechanical properties and infrared spectrum.

Bayleyite is a highly hydrated uranyl tricarbonate mineral containing eighteen water molecules per formula unit. Due to this large water content, the correct description of its crystal structure is a great challenge for the first principles solid state methodology. In this work, the crystal structure, hydrogen bonding, mechanical properties and infrared spectrum of bayleyite, Mg2[UO2(CO3)3]·18 H2O, have been investigated by means of Periodic Density Functional Theory methods using plane wave basis sets and pseudopotentials. The computed unit-cell parameters, interatomic distances, hydrogen bonding network geometry and the X-ray powder diffraction pattern of bayleyite reproduce successfully the experimental data, thus confirming the crystal structure determined from X-ray diffraction data. From the energy-optimized structure, the elastic properties and infrared spectrum have been determined using theoretical methods. The calculated elastic properties include the bulk modulus and its pressure derivatives, the Young and shear moduli, the Poisson ratio and the ductility, hardness and anisotropy indices. Bayleyite is shown to be a very isotropic ductile mineral possessing a bulk modulus of B ~28GPa. The infrared spectrum of bayleyite is obtained experimentally from a natural mineral sample from the Jáchymov ore district, Czech Republic, and determined employing density functional perturbation theory. Since both spectra show a high degree of consistence, the bands in the observed spectrum are assigned using the theoretical methodology. The atomic vibrational motions localized in the uranyl tricarbonate units are described in detail, using appropriate normal coordinate analyses based on accurate vibrational computations, since the vibrational normal modes have not been hitherto studied for any uranyl tricarbonate mineral.

First-principles calculation on the structure stability, elastic properties and electronic structure of P-doped Mg2Si

In this study, the effect on the structure stability, elastic properties and electronic structure of P-doped Mg2Si were studied by the first-principles pseudopotential plane wave method based on density functional theory. The lattice constants, formation enthalpy, cohesive energy, elastic constants, and elastic moduli of Mg2Si, Mg7Si4P, Mg8Si3P and Mg8Si4P were calculated, and the electronic structure analysis was also performed. The occupation tendency, structural stability, bonding characteristics, orbital hybridization and the change of conductivity of doping P atoms in the matrix were further investigated. Among them, the research results of formation enthalpy, cohesive energy and elastic constant show that Mg2Si, Mg8Si3P and Mg8Si4P can all exist stably in the system, and the crystal structure of Mg7Si4P can not exist stably. P atoms doping into the Mg2Si lattice tend to occupy Si atoms position preferentially. The results of elastic modulus study show that Mg2Si and Mg8Si4P are brittle phase and Mg8Si3P is ductile phase. The plasticity and toughness of Mg2Si alloy system are improved by doping P atoms. The electronic structure analysis shows that the method of doping P atoms changes the orbital hybridization and bonding characteristics of the system. The Mg-P and Si-P covalent bond formed by Mg8Si3P and Mg8Si4P increase the structure stability. The energy band structure analysis also show reduction of the band gap from 0.224 to 0.184 eV for Mg2Si with P dopants at the substitutional Si-sites and the band gap closure in the system with interstitial P-impurities. It enhances the metallic property of the material, and Mg8Si4P phase also transform from its semiconducting to metallic state. Consequently, this method both increases the carrier concentration and reduces the energy of free electron transition. The conductivity of the Mg2Si alloy system will be improve.

First-principles investigation on the stability and material properties of all-inorganic cesium lead iodide perovskites CsPbI3 polymorphs

Cesium metal halide perovskites are very promising light absorbing materials for solar cells, due to their good thermal stability compared to other organometallic perovskites. Cesium lead iodide perovskite CsPbI3 is one the most promising compound from this family because of its band gap of 1.7eVsuitable for a top cell in silicon tandem solar cell. Herein, we systematically investigate the structural, electronic, elastic, optical properties and some carrier transport properties of CsPbI3 perovskites polymorphs using pseudo-potential plane wave method implemented in CASTEP and ABINIT codes. We use hybrid functional within the GW approximation (GW-HSE06) and the spin-orbit coupling (GGA-PBE + SOC) to estimate the band gaps. The elastic properties indicate the flexibility and softness of CsPbI3 perovskites, they also have a high absorption coefficient values (α = 104–105 cm−1) and low exciton binding energy which make them potential candidate for solar cells application.

Uranosphaerite: Crystal structure, hydrogen bonding, mechanics, infrared and Raman spectroscopy and thermodynamics

A detailed structural, spectroscopic, mechanical and thermodynamic characterization of the bismuth uranyl-oxide hydroxy-hydrate mineral uranosphaerite, Bi(UO2)O2OH, is obtained using the X-ray diffraction and infrared and Raman spectroscopic techniques and first principles solid-state methods based on density functional theory employing plane wave basis sets and pseudopotentials. The full crystal structure of uranosphaerite, including the positions of the hydrogen atoms within the corresponding unit cell, is determined by the first time from X-ray diffraction data taken from a natural crystal sample from Menzenschwand uranium deposit (Germany). The crystal structure obtained from X-ray diffraction is confirmed by using the first principles methodology. The computed structural parameters and X-ray diffraction pattern are in excellent agreement with their experimental counterparts. From the energy-optimized crystal structure, the mechanical and dynamical stability of uranosphaerite is studied and a rich set of mechanical properties are determined. Uranosphaerite is shown to display the negative Poisson's ratio phenomenon. The experimental infrared spectrum is recorded from a natural sample from Schneeberg (Germany) and the Raman spectrum is collected from two crystal samples from Hagendorf and Schneeberg localities (Germany). Both spectra are also determined using density functional perturbation theory and compared with the observed spectra. Since the computed and experimental spectra have a very high degree of consistence, the infrared and Raman bands are completely assigned using a normal coordinate analysis of the theoretical vibrational results. The spectral zone from 1000 to 3000 cm−1 in the infrared and Raman spectra is shown to be plagued of low intensity combination bands. Eleven and eight combination bands are identified in the infrared and Raman spectra, respectively. The fundamental thermodynamic functions of uranosphaerite are computed as a function of temperature using phonon calculations. The computed specific heat and entropy at 298.15 K are 147.7 and 180.4 J·K−1·mol−1, respectively. The computed thermodynamic parameters are used to determine the corresponding thermodynamic properties of formation in terms of the elements as a function of temperature and the Gibbs free energies of reaction of a series of reactions involving uranosphaerite and a representative subset of the most important secondary phases of spent nuclear fuel. The relative stability of uranosphaerite with respect to these phases as a function of temperature and under different concentrations of hydrogen peroxide is reported.

Ground State Structural, Elastic, Electronic Properties and Pressure-Induced Structural Phase Transition of XCoSb (X = Sc, Ti, V, Cr and Mn)

The structural, elastic and electronic properties of XCoSb along with the impact of pressure on the structure of the compounds are discussed in this paper. Calculations have been carried out using the pseudopotential plane wave method within generalized gradient approximation according to the Perdew-Burke-Ernzerhof (GGA-PBE) method. At ambient conditions, XCoSb crystallizes in a C1b-type cubic structure and we observed that at high-pressure VCoSb, CrCoSb and MnCoSb undergo a phase transition from cubic to the LiGaGe-type hexagonal structure. Elastic constants are reported for the first time. The electronic band structure and density of states (DOS) show that ScCoSb and TiCoSb are semiconductors and non-magnetic while VCoSb, CrCoSb and MnCoSb are half-metallic ferromagnetic. In addition, we have also calculated elastic moduli, Zener anisotropic factor, Poisson’s ratio and transverse and longitudinal sound velocities from the second-order elastic constant.

Theoretical study on Schottky regulation of WSe<sub>2</sub>/graphene heterostructure doped with nonmetallic elements

采用平面波超软赝势方法研究了非金属元素掺杂对二硒化钨/石墨烯肖特基电子特性的影响. 研究表明二硒化钨与石墨烯层间以范德瓦耳斯力结合形成稳定的结构. 能带结果表明二硒化钨与石墨烯在稳定层间距下形成n型肖特基势垒. 三维电子密度差分图表明石墨烯中的电子向二硒化钨移动, 使二硒化钨表面带负电, 石墨烯表面带正电, 界面形成内建电场. 分析表明, 将非金属原子掺杂二硒化钨可以有效地调控二硒化钨/石墨烯肖特基势垒的类型和高度. C, O原子掺杂二硒化钨时, 肖特基类型由p型转化为n型, 并有效降低了肖特基势垒的高度; N, B原子掺杂二硒化钨时, 掺杂二硒化钨体系表现出金属性, 与石墨烯接触表现为欧姆接触. 本文结果可为二维场效应晶体管的设计与制作提供相关指导.

First-principles on the energy band mechanism for modifying conduction property of graphene nanomeshes

By means of first-principles electronic structure calculations, the ordered graphene nanomeshes with patterned hexagonal vacancy holes are theoretically studied to explore the modification mechanism of electrical conduction on graphene atomic monolayers. According to pseudopotential plane wave first-principles scheme based on density functional theory, the band structures of graphene nanomeshes are calculated to analyze the electrical conductance in correlation with the superlattice symmetry and vacancy hole magnetism. Based on the structural features and topological magnetism of Y-shaped nodes between the nanopores on the atomic monolayer of graphene, the graphene nanomeshes are classified into three types. The quadruplet degeneracy and splitting of electronic states at Brillouin zone center are investigated by comparing the band structures of graphene nanomeshes and analogical superlattices. The effects of inversion symmetry and supercell size on the opening band-gap at Dirac cone are elaborately analyzed with the consideration of antiferromagnetic coupling and hydrogen passivation at the magnetic edge of nanopores on graphene nanomeshes. The band-structure calculation results indicate that the (3<i>m</i>, 3<i>n</i>) (<i>m</i> and <i>n</i> are integers) superlattices have fourfold degenerate electronic states at center point of Brillouin zone, which can be effectively splitted by regularly arranging porous atomic vacancy to make the (3<i>m</i>, 3<i>n</i>) nanomesh, resulting in adjustable band-gap no matter whether or not the sublattices keeping in equivalence. In the nanomeshes formed by patterned holes with magnetic edge, the antiferromagnetic coupling adds a quantum parameter to the inversion symmetry so as to break the sublattice equivalence, opening band-gap at the twofold degenerate <i>K</i> point. Nevertheless, the hydrogen passivation at the edge of magnetic nanopores will convert the magnetic graphene nanomeshes into non-magnetic and eliminate the band-gap at <i>K</i> point. The band-gap of graphene nanomeshes could also be controlled by changing the density of nanopores, suggesting a graphene nanomaterial with adjustable band-gap that can be designed by controlling the mesh pore spacing. The graphene nanomeshes represent a new mechanism of forming band-gap and thus promise a strategy for achieving special electrical properties of graphene nanostructures. These results also theoretically demonstrate that the nano-graphene is a prospective candidate with flexibly adjustable electrical properties for realizing multivariate applications in new-generation nano-electronics.

Electronic and optical properties of Tl4GeX3 (X = S, Se and Te) compounds for optoelectronics applications: insights from DFT-computations

In this work, first-principles computational study on the structural, electronic and optical properties of Tl4GeS3, Tl4GeSe3 and Tl4GeTe3 ternary compounds are presented. The computations are performed with pseudopotential plane wave method based on density functional theory with the generalized gradient approximation of Perdew–Burke and Enzerhof (PBE-GGA). The calculated structural, electronic and optical parameters are consistent with the available experimental results. The computed electronic band structures confirm the semiconducting nature for these compounds with direct band gaps of 0.17eV, 0.085eV and 0.015eV for Tl4GeS3, Tl4GeSe3 and Tl4GeTe3, respectively. Furthermore, the electron charge density distribution indicated that the nature of bonds between Ge and S/Se/Te are covalent nature, whereas Ge and S/Se/Te anions formed ionic bonds. The optical parameters revealed that Tl4GeS3, Tl4GeSe3 and Tl4GeTe3 are highly dielectric materials and has the potential to be beneficial in the optoelectronic device applications.

Assessing Relativistic Effects and Electron Correlation in the Actinide Metals Th to Pu

Density functional theory (DFT) calculations are employed to explore and assess the effects of the relativistic spin–orbit interaction and electron correlations in the actinide elements. Specifically, we address electron correlations in terms of an intra-atomic Coulomb interaction with a Hubbard U parameter (DFT + U). Contrary to recent beliefs, we show that for the ground-state properties of the light actinide elements Th to Pu, the DFT + U makes its best predictions for U = 0. Actually, our modeling suggests that the most popular DFT + U formulation leads to the wrong ground-state phase for plutonium. Instead, extending DFT and the generalized gradient approximation (GGA) with orbital–orbital interaction (orbital polarization; OP) is the most accurate approach. We believe the confusion in the literature on the subject mostly originates from incorrectly accounting for the spin–orbit (SO) interaction for the p1/2 state, which is not treated in any of the widely used pseudopotential plane-wave codes. Here, we show that for the actinides it suffices to simply discard the SO coupling for the p states for excellent accuracy. We thus describe a formalism within the projector-augmented-wave (PAW) scheme that allows for spin–orbit coupling, orbital polarization, and non-collinear magnetism, while retaining an efficient calculation of Hellmann–Feynman forces. We present results of the ground-state phases of all the light actinide metals (Th to Pu). Furthermore, we conclude that the contribution from OP is generally small, but substantial in plutonium.

Effect of Cr on electronic and mechanical properties of TiS2 compound: A first-principles study

The electronic structural and mechanical properties for hexagonal structure of unpolarized TiS2Cr and spin-polarized TiS2Cr compounds have been studied using first principles pseudo potential plane wave method. The equilibrium lattice constant values of unpolarized TiS2 and TiS2Cr compounds are in agreement with the available theoretical data. The unpolarized TiS2 and TiS2Cr compounds display metallic bonding whereas spin-polarized TiS2Cr shows directional bonding. Based on shear to bulk modulus (G/B) ratios, the unpolarized TiS2 and TiS2Cr compounds are associated with ductile behaviour whereas spin-polarized TiS2Cr compound shows brittle nature. The Debye temperature ( ) is higher for spin-polarized TiS2Cr.

Structural, Electronic, Lattice Dynamic, and Elastic Properties of SnTiO3 and PbTiO3 Using Density Functional Theory

The structural, electronic, and elastic properties of tetragonal phase of SnTiO3 and PbTiO3 are investigated using first principle calculations. The unknown exchange-correlation functional is approximated with generalized gradient approximation (GGA) as implemented in pseudopotential plane wave approach. The convergence test of total energy with respect to energy cutoff and k-point sampling is preformed to ensure the accuracy of the calculations. The structural properties such as equilibrium lattice constant, equilibrium unit cell volume, bulk modulus, and its derivative are in reasonable agreement with the previous experimental and theoretical works. From elastic constants, mechanical parameters such as anisotropy factor A, shear modulus G, bulk modulus B, Young’s modulus E, and Poison’s ratio n are determined by using Voigt–Reuss–Hill average approximation. In addition, Debye temperature and longitudinal and transversal sound velocities are predicted from elastic constants. The electronic band structure and density of states of both compounds are obtained and compared with the available experimental as well as theoretical data. Born effective charge (BEC), phonon dispersion curve, and density of states are computed from functional perturbation theory (DFPT). Lastly, the spontaneous polarization is determined from the modern theory of polarization, and they are in agreement with the previous findings.

Exploring the electronic structure and thermal properties of UAl3 using density functional theory calculations

Among the intermetallic compounds of uranium, U-Al alloy is found to be promising nuclear fuel for high-power research reactors due to its high thermal conductivity and structural stability. U-Al system can form three different intermetallic compounds namely, UAl2, UAl3 and UAl4. Here, we systematically explored the electronic structure and various thermal properties of the cubic UAl3 system. Pseudo-potential plane wave based DFT calculations are used along with the spin-orbit coupling. The structural parameter calculated using the generalised gradient approximation is comparable to the experimental results. The phonon dispersion plot indicates the dynamic stability of the structure. Thermophysical properties including free energy, molar specific heat, coefficient of thermal expansion, bulk modulus, etc. have been evaluated within the framework of quasi-harmonic approximation. Both the electronic and lattice contribution to thermal conductivity has been evaluated through the Boltzmann transport theory.

Investigation of structural and elastic properties of monoclinic Ba2P7X (X = Cl, Br, I) Zintl Salts compounds

Structural and elastic properties of Ba$_{2}$P$_{7}$X (X=Cl, Br, I) (Barium Phosphide Halides) Zintl compounds have been investigated using the pseudo-potential plane-wave (PP-PW) method based on the density functional theory (DFT) within the generalized gradient approximation (GGA-PBESOL). The calculated lattice constants and internal parameters are in a good agreement with the experimental results reported in literature. In this paper, we present an investigation of the relative changes of the structural parameters and elastic constants as function of hydrostatic pressure. Isotropic elastic moduli and their related properties for single-crystal and polycrystalline phase, including the namely bulk modulus, shear modulus, Young's modulus, Poisson's ratio, elastic anisotropy indexes, Pugh's indicator of brittle/ductile behavior, elastic wave velocities and Debye temperature have been estimated from $C_{ij}$ using Voigt, Russ and Hill approximations. Two different methods have been used to study the elastic anisotropy of these compounds.

Effects of strains on the electronic structure and optical properties of Ce-doped ZnO with interstitial H

The electronic structure and optical properties of Ce-doped ZnO systems have been widely studied, but the effects of different strains of Ce-doped ZnO or Ce- doped ZnO with interstitial H systems remain unclear. To solve these problems, this study identified the effects of biaxial strain on the electronic structure and absorption spectrum of Ce-doped ZnO with interstitial H systems through a generalized gradient approximation + U (GGA + U) with plane wave pseudopotential. The formation energy of Zn15CeHiO16 decreased with the distance between Ce and H. At a close distance between Ce atom and H atom (i.e., 0.1876 nm), Zn15CeHiO16 showed the lowest formation energy and best stability among the doping systems. The formation energy of Zn15CeHiO16 decreased when the compressive strain increased but increased when the tensile strain increased. All doping systems did not change the ZnO direct band gap. Zn15CeO16 band gap without strain decreased, and the absorption spectrum red shifted compared with that of Zn16O16. Zn16HiO16 and Zn15CeHiO16 band gaps without strain increased, and the absorption spectrum blue shifted. Zn15CeHiO16 band gap increased as the compressive strain increased. The static dielectric constant decreased, and the absorption spectrum blue shifted. These findings were valuable for the design and preparation of new ZnO-based short-wavelength light-emitting diodes. The band gap of Zn15CeHiO16 decreased as the tensile strain increased; the static dielectric constant increased, and the absorption spectrum red shifted. Trap effect was significant regardless of the compressive strain or the tensile strain and was beneficial for prolonging the electron lifetime. These findings are valuable for the design and preparation of novel ZnO-based photocatalysts.