期刊文献+

二次检索

题名
关键词
文摘
作者
第一作者
机构
刊名
分类号
参考文献
作者简介
基金资助
栏目信息
共找到1,937篇文章
< 1 2 97 >
每页显示 20 50 100
Ab initio potential energy surface and anharmonic vibration spectrum of NF_(3)^(+)
1
作者 陈艳南 徐建刚 +3 位作者 范江鹏 马双雄 郭甜 张云光 《Chinese Physics B》 SCIE EI CAS CSCD 2024年第1期327-333,共7页
Potential energy surfaces(PESs), vibrational frequencies, and infrared spectra are calculated for NF_(3)^(+) using ab initio calculations, based on UCCSD(T)/cc-p VTZ combined with vibrational configuration interaction... Potential energy surfaces(PESs), vibrational frequencies, and infrared spectra are calculated for NF_(3)^(+) using ab initio calculations, based on UCCSD(T)/cc-p VTZ combined with vibrational configuration interaction(VCI). Based on an iterative algorithm, the surfaces(SURF) program adds automatic points to the lattice representation of the potential function, the one-dimensional and two-dimensional PESs are calculated after reaching a convergence threshold, finally the smooth image of the potential energy surface is fitted. The PESs accurately account for the interaction between the different modes, with the mode q_(6) symmetrical stretching vibrations having the greatest effect on the potential energy change of the whole system throughout the potential energy surface shift. The anharmonic frequencies are obtained when the VCI matrix is diagonalized. Fundamental frequencies, overtones, and combination bands of NF_(3)^(+) are calculated, which generate the degenerate phenomenon between their frequencies. Finally, the calculated anharmonic frequency is used to plot the infrared spectra.Modal antisymmetric stretching ν_(5) and symmetric stretching ν_(6) exhibit a phenomenon of large-intensity borrowing. This study can provide data to support the characterization in the laboratory. 展开更多
关键词 ab initio methods potential energy surfaces vibration frequencies coupled resonance infrared spectra
下载PDF
Ab initio molecular dynamics simulation reveals the influence of entropy effect on Co@BEA zeolite-catalyzed dehydrogenation of ethane
2
作者 Yumeng Fo Shaojia Song +8 位作者 Kun Yang Xiangyang Ji Luyuan Yang Liusai Huang Xinyu Chen Xueqiu Wu Jian Liu Zhen Zhao Weiyu Song 《Chinese Journal of Catalysis》 SCIE CAS CSCD 2024年第10期195-205,共11页
The C–H bond activation in alkane dehydrogenation reactions is a key step in determining the reaction rate.To understand the impact of entropy,we performed ab initio static and molecular dynamics free energy simulati... The C–H bond activation in alkane dehydrogenation reactions is a key step in determining the reaction rate.To understand the impact of entropy,we performed ab initio static and molecular dynamics free energy simulations of ethane dehydrogenation over Co@BEA zeolite at different temperatures.AIMD simulations showed that a sharp decrease in free energy barrier as temperature increased.Our analysis of the temperature dependence of activation free energies uncovered an unusual entropic effect accompanying the reaction.The unique spatial structures around the Co active site at different temperatures influenced both the extent of charge transfer in the transition state and the arrangement of 3d orbital energy levels.We provided explanations consistent with the principles of thermodynamics and statistical physics.The insights gained at the atomic level have offered a fresh interpretation of the intricate long-range interplay between local chemical reactions and extensive chemical environments. 展开更多
关键词 Ethane dehydrogenation C-H bond activation ab initio molecular dynamics simulation ENTROPY Heterogeneous catalysis
下载PDF
Convergence Issues Associated with Cutoff Energies and Ab Initio Studies of Adsorption of CO on W and Pt
3
作者 Sathya Hanagud Roussislava Zaharieva 《Journal of Materials Science and Chemical Engineering》 2024年第3期1-8,共8页
The experimental research programs of 1950s, to understand the adsorption of CO on W surfaces, changed to ab initio studies in 2000s. The goals were to seek improved practical applications. Most of the studies were ba... The experimental research programs of 1950s, to understand the adsorption of CO on W surfaces, changed to ab initio studies in 2000s. The goals were to seek improved practical applications. Most of the studies were based on density functional theory. Many studies also used programs, such as VASP (Vienna Abinitio simulation package) and CPMD. The computational procedures used plane wave approximations. This needed studies with selection of K points and cutoff energy selection to assure convergence in energy calculations. Observations and analysis of papers published from 2006 to 2022 indicate that the cutoff energies were selected arbitrarily without any needed convergence studies. By selecting a published 2006 paper, this paper has clearly showed that an arbitrary selection of cutoff energy, such as 460 eV, is not in the range of, cutoff energies that assure convergence of energy calculations, with ab initio methods and have indicated correction procedures. . 展开更多
关键词 CO Adsorption Tungsten and Pt surfaces Cutoff Energy Selection Convergence of ab initio Energy
下载PDF
Linear correlations of formation enthalpies/bulk modules and atomic volumes observed in Pt-Zr compounds by ab initio calculation 被引量:2
4
作者 白雪 李家好 +1 位作者 戴叶 柳百新 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2013年第12期3704-3713,共10页
118 kinds of Pt-Zr phases were established and investigated by considering various structures. Then the related physical properties, such as structural stability, lattice constants, formation enthalpies, elastic const... 118 kinds of Pt-Zr phases were established and investigated by considering various structures. Then the related physical properties, such as structural stability, lattice constants, formation enthalpies, elastic constants and bulk moduli, are obtained by ab initio calculations. Based on the calculated results of formation enthalpies, the ground-state convex hull is derived for the Pt-Zr system. The calculated physical data would provide a basis for further thermodynamic calculations and atomistic simulations. For these Pt-Zr compounds, it is found there are a positive linear correlation between the formation enthalpies and atomic volumes, and a negative linear correlation between the bulk modules and atomic volumes. 展开更多
关键词 Pt-Zr system thermal properties elastic property ab initio calculations formation enthalpy bulk module atomic volume
下载PDF
ab initio CALCULATION FOR THE ELECTRONIC STRUCTURE OF GaAs/Al_xGa_(1-x) As SUPERLATTICES: CONJUGATE GRADIENT APPROACH
5
作者 金英进 姜恩永 +2 位作者 金光日 金成规 任世伟 《Transactions of Tianjin University》 EI CAS 2001年第2期98-100,共3页
The electronic structure of GaAs/Al xGa 1-x As superlattices has been investigated by an ab initio calculation method—the conjugate gradient (CG) approach.In order to determine that,a conventional CG scheme is m... The electronic structure of GaAs/Al xGa 1-x As superlattices has been investigated by an ab initio calculation method—the conjugate gradient (CG) approach.In order to determine that,a conventional CG scheme is modified for our superlattices:First,apart from the former scheme,for the fixed electron density n(z),the eigenvalues and eigenfunctions are calculated,and then by using those,reconstruct the new n(z).Also,for every k z,we apply the CG schemes independently.The calculated energy difference between two minibands,and Fermi energy are in good agreement with the experimental data. 展开更多
关键词 electronic structure SUPERLATTICE ab initio calculation conjugate gradient approach
下载PDF
Ab Initio Calculations of the Electronic Structures of Copper Pyrites CuS2, CuSe2 and CuTe2 被引量:4
6
作者 Zhufeng HOU, Aiyu LI, Zizhong ZHU and Meichun HUANGDepartment of Physics, Xiamen University, Fujian 361005, China 《Journal of Materials Science & Technology》 SCIE EI CAS CSCD 2004年第4期429-431,共3页
The electronic structures of CuS2, CuSe2 and CuTe2 with pyrite structures, within the framework the density-functional theory have been investigated. The calculated results explained the recent experimental results wh... The electronic structures of CuS2, CuSe2 and CuTe2 with pyrite structures, within the framework the density-functional theory have been investigated. The calculated results explained the recent experimental results which show that there is no clear indication of strong electron correlations in the electronic properties of Cu pyrites, due to the dominant chalcogen p character rather than d characteristic of Cu at the Fermi level. 展开更多
关键词 ab initio calculations Copper pyrites Electronic structures
下载PDF
Ab initio calculations of accurate dissociation energy and analytic potential energy function for the second excited state B^1∏ of ^7LiH 被引量:3
7
作者 施德恒 刘玉芳 +2 位作者 孙金锋 朱遵略 杨向东 《Chinese Physics B》 SCIE EI CAS CSCD 2006年第12期2928-2933,共6页
The reasonable dissociation limit of the second excited singlet state B1∏ of ^7LiH molecule is obtained. The accurate dissociation energy and equilibrium geometry of the B^∏ state are calculated using a symmetry-ada... The reasonable dissociation limit of the second excited singlet state B1∏ of ^7LiH molecule is obtained. The accurate dissociation energy and equilibrium geometry of the B^∏ state are calculated using a symmetry-adaptedcluster configuration interaction method in full active space. The whole potential energy curve for the B1H state is obtained over the internuclear distance ranging from about 0.10 nm to 0,54 nm, and has a least-square fit to the analytic Murrell-Sorbie function form. The vertical excitation energy is calculated from the ground state to the B^1∏ state and compared with previous theoretical results. The equilibrium internuclear distance obtained by geometry optimization is found to be quite different from that obtained by single-point energy scanning under the same calculation condition. Based on the analytic potential energy function, the harmonic frequency value of the B^1∏ state is estimated. A comparison of the theoretical calculations of dissociation energies, equilibrium interatomic distances and the analytic potential energy function with those obtained by previous theoretical results clearly shows that the present work is more comprehensive and in better agreement with experiments than previous theories, thus it is an improvement on previous theories. 展开更多
关键词 ab initio calculation dissociation energy analytic potential energy function
下载PDF
Investigation of hydrogen bonding in neat dimethyl sulfoxide and binary mixture(dimethyl sulfoxide + water) by concentration-dependent Raman study and ab initio calculation 被引量:2
8
作者 欧阳顺利 吴楠楠 +3 位作者 刘靖尧 孙成林 里佐威 高淑琴 《Chinese Physics B》 SCIE EI CAS CSCD 2010年第12期154-160,共7页
In this study, our vibrational spectroscopic analysis is made on hydrogen-bonding between dimethyl sulfoxide and water comprises both experimental Raman spectra and ab initio calculations on structures of various dime... In this study, our vibrational spectroscopic analysis is made on hydrogen-bonding between dimethyl sulfoxide and water comprises both experimental Raman spectra and ab initio calculations on structures of various dimethyl sulfoxide/water clusters with increasing water content. The Raman peak position of the v(S=O) stretching mode of dimethyl sulfoxide serves as a probe for monitoring the degree of hydrogen-bonding between dimethyl sulfoxide and water. In addition, the two vibrational modes, namely, the CH3 symmetric stretching mode and the CH3 asymmetric stretching mode have been analysed under different concentrations. We relate the computational results to the experimental vibrational wavenumber trends that are observed in our concentration-dependent Raman study. The combination of experimental Raman data with ab initio calculation leads to a better knowledge of the nature of the hydrogen bonding and the structures of the hydrogen-bonded complexes studied. 展开更多
关键词 HYDROGEN-BONDING Raman spectroscopy ab initio calculations dimethl sulphoxide
下载PDF
Ab initio calculation of accurate dissociation energy, potential energy curve and dipole moment function for the A^1∑+ state ^7LiH molecule 被引量:1
9
作者 施德恒 刘玉芳 +2 位作者 孙金锋 杨向东 朱遵略 《Chinese Physics B》 SCIE EI CAS CSCD 2006年第5期1015-1021,共7页
The reasonable dissociation limit of the A^1∑+ state ^7LiH molecule is obtained. The accurate dissociation energy and the equilibrium geometry of this state are calculated using a symmetry-adapted-cluster configurat... The reasonable dissociation limit of the A^1∑+ state ^7LiH molecule is obtained. The accurate dissociation energy and the equilibrium geometry of this state are calculated using a symmetry-adapted-cluster configuration-interaction method in complete active space for the first time, The whole potential energy curve and the dipole moment function for the A^1∑+ state are calculated over a wide internuclear separation range from about 0.1 to 1.4 nm. The calculated equilibrium geometry and dissociation energy of this potential energy curve are of Re=0.2487 nm and De=1.064eV, respectively. The unusual negative values of the anharmonicity constant and the vibration-rotational coupling constant are of ωeXe=-4.7158cm^-1 and αe=0.08649cm^-1, respectively. The vertical excitation energy from the ground to the A^1∑+ state is calculated and the value is of 3.613eV at 0.15875nm (the equilibrium position of the ground state). The highly anomalous shape of this potential energy curve, which is exceptionally flat over a wide radial range around the equilibrium position, is discussed in detail. The harmonic frequency value of 502.47cm^-1 about this state is approximately estimated. Careful comparison of the theoretical determinations with those obtained by previous theories about the A^1∑+ state dissociation energy clearly shows that the present calculations are much closer to the experiments than previous theories, thus represents an improvement. 展开更多
关键词 ab initio calculation dissociation energy dipole moment potential energy curve
下载PDF
Ab initio calculation of the growth of Te nanorods and Bi_2Te_3 nanoplatelets 被引量:1
10
作者 田晓庆 杜世萱 高鸿钧 《Chinese Physics B》 SCIE EI CAS CSCD 2008年第1期286-289,共4页
In this paper the growth mechanism of a Te/Bi2Te3 novel structure is studied by ab-initio calculations. The results show that the growth of Te nanorods is determined by the adsorption energy of Te atoms on different c... In this paper the growth mechanism of a Te/Bi2Te3 novel structure is studied by ab-initio calculations. The results show that the growth of Te nanorods is determined by the adsorption energy of Te atoms on different crystalline Te surfaces. The adsorption energy of Te on the Te (001) surface is 3.29 eV, which is about 0.25 eV higher than that of Te on the Te (110). This energy difference makes the preferential growth direction along the 〈 001 〉 direction. In addition, the higher surface energy of Bi2Te3 (110) and the lattice misfit between crystalline Bi2We3 and Te along 〈 001 〉 direction are considered to explain the growth of the Bi2Te3 nanoplatelets, in which Volmer-Weber model is used. The theoretical results are in agreement with experimental observation. 展开更多
关键词 ab initio calculation growth mechanism Te nanorod Bi2Te3 nanoplatelet
下载PDF
Electronic structure calculations of rare-earth intermetallic compound YAg using ab initio methods 被引量:2
11
作者 S.Ugur G.Ugur +1 位作者 F.Soyalp R.Ellialt1oglu 《Journal of Rare Earths》 SCIE EI CAS CSCD 2009年第4期664-666,共3页
The structural, elastic and electronic properties of YAg-B2(CsCl) were investigated using the first-principles calculations. The energy band structure and the density of states were studied in detail, including part... The structural, elastic and electronic properties of YAg-B2(CsCl) were investigated using the first-principles calculations. The energy band structure and the density of states were studied in detail, including partial density of states (PDOS), in order to identify the character of each band. The structural parameters (lattice constant, bulk modulus, pressure derivative of bulk modulus) and elastic constants were also obtained. The results were consistent with the experimental data available in the literature, as well as other theoretical results. 展开更多
关键词 YAG electronic band structure density of states elastic constants ab initio rare earths
下载PDF
Investigation of inter-molecular hydrogen bonding in the binary mixture (acetone+water) by concentration dependent Raman study and ab initio calculations 被引量:2
12
作者 欧阳顺利 吴楠楠 +3 位作者 孙成林 刘靖尧 里佐威 高淑琴 《Chinese Physics B》 SCIE EI CAS CSCD 2010年第9期313-318,共6页
This paper reports that vibrational spectroscopic analysis on hYdrogen-bonding between acetone and water comprises both experimental Raman spectra and ab initio calculations on structures of various acetone/water comp... This paper reports that vibrational spectroscopic analysis on hYdrogen-bonding between acetone and water comprises both experimental Raman spectra and ab initio calculations on structures of various acetone/water complexes with changing water concentrations. The optimised geometries and wavenumbers of the neat acetone molecule and its complexes are calculated by using ab initio method at the MP2 level with 6-311+G(d,p) basis set. Changes in wavenumber position and linewidth (fullwidth at half maximum) have been explained for neat as well as binary mixtures with different mole fractions of the reference system, acetone, in terms of intermolecular hydrogen bonding. The combination of experimental Raman data with ab initio calculation leads to a better knowledge of the concentration dependent changes in the spectral features in terms of hydrogen bonding. 展开更多
关键词 Raman spectra intermolecular hydrogen bond ab initio caluculations
下载PDF
Some recent advances in ab initio calculations of nonradiative decay rates of point defects in semiconductors 被引量:1
13
作者 Linwang Wang 《Journal of Semiconductors》 EI CAS CSCD 2019年第9期26-31,共6页
In this short review,we discuss a few recent advances in calculating the nonradiative decay rates for point defects in semiconductors.We briefly review the debates and connections of using different formalisms to calc... In this short review,we discuss a few recent advances in calculating the nonradiative decay rates for point defects in semiconductors.We briefly review the debates and connections of using different formalisms to calculate the multi-phonon processes.We connect Dr.Huang's formula with Marcus theory formula in the high temperature limit,and point out that Huang's formula provide an analytical expression for the phonon induced electron coupling constant in the Marcus theory formula.We also discussed the validity of 1D formula in dealing with the electron transition processes,and practical ways to correct the anharmonic effects. 展开更多
关键词 SCF SOME recent advances in ab initio calculations of nonradiative DECAY rates of point defects in SEMICONDUCTORS
下载PDF
Ab initio study of chemical effect on structural properties of Ti–Al melts
14
作者 冯运 冯艳 彭海龙 《Chinese Physics B》 SCIE EI CAS CSCD 2023年第10期556-560,共5页
We study chemical effect on the structural properties of Ti–Al melts, with the Al concentration systematically changed,via ab initio molecular dynamics simulations. By calculating the partial coordination numbers, we... We study chemical effect on the structural properties of Ti–Al melts, with the Al concentration systematically changed,via ab initio molecular dynamics simulations. By calculating the partial coordination numbers, we find a preferred connection between the nearest neighbors for Al–Ti pairs. This induces an excess Ti coordination in the cluster characterized by local five-fold symmetry in Voronoi tessellation. Structural entropy measured from the diversity of Voronoi polyhedrons shows an intriguing non-monotonic tendency with concentration: it first decreases to a minimum value at Ti_(40)Al_(60), and then increases beyond this concentration. This implies a more ordered local structure induced by the chemical interaction at the intermediate compositions. The spatial correlation among the crystalline-like or the icosahedral-like clusters also exhibits the highest intensity for Al–Ti pairs, verifying the important role played by the chemical interaction in the local structure connectivity. 展开更多
关键词 Ti–Al alloys chemical effect atomic structure ab initio simulations
下载PDF
Ab-initio and DFT Calculations of PdCl_2L_2 (L = DHSO, DPSO) Complexes 被引量:4
15
作者 徐志广 古国榜 +2 位作者 刘海洋 江焕峰 张启光 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2006年第12期1524-1530,共7页
The substituent effect of sulfoxides in solvent extraction of palladium is investigated theoretically by using di-n-hexyl and diphenyl sulfoxide-palladium (Ⅱ) adducts as model complexes. RHF, DFT and two half-and-h... The substituent effect of sulfoxides in solvent extraction of palladium is investigated theoretically by using di-n-hexyl and diphenyl sulfoxide-palladium (Ⅱ) adducts as model complexes. RHF, DFT and two half-and-half functional (BHandHLYP and BHandH) methods have been applied in the geometry optimization, and BHandH method at the 6-31G^* level (Pd, 3-21G^*) can give adequate accuracy for both free sulfoxides and their Pd (Ⅱ) complexes. As compared to diphenyl sulfoxide (DPSO), the better affinity of di-n-hexyl sulfoxide (DHSO) towards Pd(Ⅱ) has been reasonably explained by a stronger electronic transfer, shorter Pd-S bond length and a larger binding energy in its Pd (Ⅱ) complex. 展开更多
关键词 SULFOXIDE palladium(Ⅱ) complex DFT ab-initio
下载PDF
The Geometry, Vibrational Frequencies and Thermodynamic Properties of Naphthalene Based on ab initio Calculation
16
作者 肖继梅 贡雪东 +1 位作者 肖鹤鸣 丘应楠 《分子科学学报》 CAS CSCD 1998年第3期50-55,共6页
采用abinitio方法,在HF/631G水平下计算了萘的几何构型和振动频率.计算所得几何构型和转动惯量与实验结果相符良好.计算所得振动频率平均比实验结果大9.5%左右;经校正(校正系数0.905)的计算频率与实... 采用abinitio方法,在HF/631G水平下计算了萘的几何构型和振动频率.计算所得几何构型和转动惯量与实验结果相符良好.计算所得振动频率平均比实验结果大9.5%左右;经校正(校正系数0.905)的计算频率与实验结果很接近.用校正后的频率计算所得不同温度下的热力学性质如标准熵、标准热容等与实验结果相吻合. 展开更多
关键词 abinitio 分子几何构型 振动频率 热力学性质
下载PDF
Electronic and Optical Properties of Rare Earth Oxides: <i>Ab Initio</i>Calculation 被引量:1
17
作者 Sezen Horoz Sevket Simsek +1 位作者 Selami Palaz Amirullah M. Mamedov 《World Journal of Condensed Matter Physics》 2015年第2期78-85,共8页
In this work, we have investigated the electronic and optical properties of the technologically important rare earth oxide compounds—X2O3 (X: Gd, Tb) using the density functional theory within the GGA. The band struc... In this work, we have investigated the electronic and optical properties of the technologically important rare earth oxide compounds—X2O3 (X: Gd, Tb) using the density functional theory within the GGA. The band structure of X2O3 have been calculated along high symmetry directions in the first brillouin zone. The real and imaginary parts of dilectric functions and the other optical responses such as energy-loss function, the effective number of valence electrons and the effective optical dielectric constants of the rare earth sesquioxides (Gd2O3 and Tb2O3) were calculated. 展开更多
关键词 Rare Earth OXIDES ab initio calculation Electronic Structure Optical Properties
下载PDF
Ab initio Calculations of the Formation Energies of Lithium Intercalations in SnSb
18
作者 ZhufengHOU AiyuLI +2 位作者 ZizhongZHU MeichunHUANG YongYANG 《Journal of Materials Science & Technology》 SCIE EI CAS CSCD 2004年第6期743-745,共3页
SnSb has attracted a great attention in recent investigations as an anode material for Li ion batteries. The formation energies and electronic properties of the Li intercalations in SnSb have been calculated within th... SnSb has attracted a great attention in recent investigations as an anode material for Li ion batteries. The formation energies and electronic properties of the Li intercalations in SnSb have been calculated within the framework of local density functional theory and the first-principles pseudopotential technique. The changes of volumes, band structures, charge density analysis and the electronic density of states for the Li intercalations are presented. The results show that the average Li intercalation formation energy per Li atom is around 2.7 eV. 展开更多
关键词 SnSb LITHIATION Formation energies ab initio calculations
下载PDF
Ab initio calculations on the spectroscopic constants, vibrational levels and classical turning points for the 2^1Пu state of dimer ^7Li2
19
作者 刘玉芳 孙金锋 +1 位作者 马恒 朱遵略 《Chinese Physics B》 SCIE EI CAS CSCD 2007年第3期680-685,共6页
The accurate dissociation energy and harmonic frequency for the highly excited 2^1Пu state of dimer ^7Li2 have been calculated using a symmetry-adapted-cluster configuration-interaction method in complete active spac... The accurate dissociation energy and harmonic frequency for the highly excited 2^1Пu state of dimer ^7Li2 have been calculated using a symmetry-adapted-cluster configuration-interaction method in complete active space. The calculated results are in excellent agreement with experimental measurements. The potential energy curves at numerous basis sets for this state are obtained over a wide internuclear separation range from about 2.4a0 to 37.0a0. And the conclusion is gained that the basis set 6-311++G(d,p) is a most suitable one. The calculated spectroscopic constants De, Re, ωe, ωeχe, ae and Be at 6-311++G(d,p) are 0.9670 eV, 0.3125 nm, 238.6 cm^-1, 1.3705 cm^-1, 0.0039 cm^-1 and 0.4921 cm^-1, respectively. The vibrational levels are calculated by solving the radial SchrSdinger equation of nuclear motion. A total of 53 vibrational levels are found and reported for the first time. The classical turning points have been computed. Comparing with the measurements, in which only the first nine vibrational levels have been obtained so far, the present calculations are very encouraging. A careful comparison of the present results of the parameters De and We with those obtained from previous theories clearly shows that the present calculations are much closer to the measurements than previous theoretical results, thus representing an improvement on the accuracy of the ab initio calculations of the potentials for this state. 展开更多
关键词 ab initio calculation dissociation energy vibrational level turning point
下载PDF
Elastic and Optoelectronic Properties of KCdF3:ab initio Calculations through LDA/GGA/TB-mBJ within FP-LAPW Method
20
作者 K. Ephraim Babu N. Murali +2 位作者 K. Vijaya Babu B. Kishore Babu V. Veeraiah 《Chinese Physics Letters》 SCIE CAS CSCD 2015年第1期108-112,共5页
Ab initio calculations are performed on the electronic, structural, elastic and optical properties of the cubic per- ovskite KCdF3. Tile Kohn Sham equations are solved by applying the full potential linearized augment... Ab initio calculations are performed on the electronic, structural, elastic and optical properties of the cubic per- ovskite KCdF3. Tile Kohn Sham equations are solved by applying the full potential linearized augmented plane wave (FP-LAPW) method. The exchange correlation effects are included through the local density approximation (LDA ), generalized gradient approximation (GGA) and modified Becke-Johnson (mBJ) exchange potential The calculated lattice constant is in good agreement with the experimental result. The elastic properties such as elastic constants, anisotropy factor, shear modulus, Young's modulus and Poisson's ratio are calculated. KCdF3 is ductile and elastically anisotropic. The calculations of the electronic band structure, density of states (DOS) and charge density show that this compound has an indirect energy band gap (M-F) with a mixed ionic and covalent bonding. The contribution of the different bands is analyzed from the total and partial density of states curves. Optical response of the dielectric functions, optical reflectivity, absorption coefficient, real part of optical conductivity, refractive index, extinction coefficient and electron energy loss, are presented for the energy range of O-40eV. The compound KCdF3 can be used for high-frequency optical and optoelectronic devices. 展开更多
关键词 GGA Cd Elastic and Optoelectronic Properties of KCdF3:ab initio calculations through LDA/GGA/TB-mBJ within FP-LAPW Method LDA FP
下载PDF
上一页 1 2 97 下一页 到第
使用帮助 返回顶部