基于多体摄动理论的CaO电子能带结构及光吸收谱的研究
PDF下载 (322)潘 播,王能平*.基于多体摄动理论的CaO电子能带结构及光吸收谱的研究[J].宁波大学学报(理工版),2017,30(1):94-98.DOI:
PAN Bo,WANG Neng-ping*.Electronic band structure and optical absorption spectrum of CaO from many-body perturbation theory[J].Journal of Ningbo University(Natural Science & Engineering Edition),2017,30(1):94-98.DOI:
| Title: | Electronic band structure and optical absorption spectrum of CaO from many-body perturbation theory |
| 作者: | 潘 播, 王能平* |
| Author(s): | PAN Bo, WANG Neng-ping* |
| 关键词: | 电子能带结构; GW修正; 密度泛函理论; 局域密度近似; 电子-空穴相互作用; 光吸收谱; Bethe-Salpeter方程 |
| Keywords: | electronic band structure; density-functional theory; local density approximation; GW corrections; electron-hole interaction; optical absorption spectra; Bethe-Salpeter equation |
| 分类号: | O631.4 . |
| 文献标识码: | A |
| 摘要: | 使用多体摄动理论研究了碱土金属氧化物CaO的电子激发态和光吸收谱. 运用GW近似方法来改进DFT对电子交换关联的处理, 并计算了CaO电子能带结构. 考虑到电子与空穴的相互作用, 运用二粒子格林函数理论来求解Bethe-Salpeter方程, 计算电子-空穴激发态, 并在此基础上计算光吸收谱. 计算结果CaO能隙为7.0eV, 与实验结果7.1eV符合很好; 并且CaO光吸收谱的理论结果与实验数据也相符合. |
| Abstract: | This paper reports the electronic band structure and the optical absorption spectrum of alkaline-earth metal oxide CaO, using many-body perturbation theory. The quasiparticle band structure is calculated within the GW approximation. By taking the electron-hole interaction into consideration, electron-hole pair states and optical excitations are obtained by solving the Bethe-Salpeter equation for the electron-hole two-particle Green function. The calculated band gap for CaO is 7.0 eV, which is in good agreement with the experimental result of 7.1 eV. The theoretical results of optical absorption spectrum for CaO are also in agreement with the experimental data |
| 参考文献 /References: | [1].HOHENBERG P, KOHN W. Inhomogeneous electron gas[J]. Physical Review B, 1964, 136:864-871. [2].KOHN W, SHAM L J. Self-consistent equations including exchange and correlation effects[J]. Physical Review A, 1965, 140:1133-1138. [3].PEDEW J P, BURKE K, ERNZERHOF M. Generalized gradient approximation made simple[J]. Phys Rev Lett, 1996, 77:3865-3868. [4].OHNO K, ESFARJANI K, KAWAZOE Y. Computational Materials Science[M]. Berlin: Springer Presses, 1999:66- 102. [5].ONIDA L. REINING A R. Electronic excitations: Density- functional versus many-body Green’s-function approaches [J]. Reviews of Modern Physics, 2002, 74:601-659. [6].CHING W Y, GAN F, HUANG M Z. Band theory of linear and nonlinear susceptibilities of some binary ionic insulators[J]. Physical Review B, 1995, 52:1596-1611. [7].DADSETANI M, BEIRANVAND R. Optical properties of alkaline-earth metal oxides from first principle[J]. Solid State Sciences, 2009, 11:2099-2105. [8].KANEKO Y, MORIMOTO K, KODA T. Optical properties of alkaline-earth chalcogenides. II. Vacuum ultraviolet reflection spectra in the synchrotron radiation region of 4-40 eV[J]. Journal of the Physical Society of Japan, 1988, 52:4385-4396. [9].HANKE W, SHAM L J. Many-particle effects in the optical spectrum of a semiconductor[J]. Physical Review B, 1980, 21:4656-4673. [10].HEDIN L. New method for calculating the one-particle Green’s function with application to the electron-gas problem[J]. Physical Review A, 1965, 139:796-823. [11].HEDIN L, LUNDQVIST S. Effects of electron-electron and electron-phonon interactions on the one-electron states of solids[J]. Solid State Physics, 1970, 23:1-181 [12].BACHELET G B, HAMANN D R, SCHL?TER M. Pseudopotentials that work: From H to Pu[J]. Physical Review B, 1982, 26:4199-4228. [13].ROHLFING M, KR?GER P, POLLMANN J. Efficient scheme for GW quasiparticle band-structure calculations with applications to bulk Si and to the Si(001)-(2×1) surface[J]. Physical Review B, 1995, 52:1905-1917. [14].ROHLFING M, KR?GER P, POLLMANN J. Quasi- particle band-structure calculations for C, Si, Ge, GaAs, and SiC using Gaussian-orbital basis sets[J]. Physical Review B, 1993, 48:17791-17805. [15].HYBERTSEN M S, LOUIE S G. Model dielectric matrices for quasiparticle self-energy calculations[J]. Physical Review B, 1988, 37:2733-2736. [16].HYBERTSEN M S, LOUIE S G. Electron correlation in semiconductors and insulators: Band gaps and quas- iparticle energies[J]. Physical Review B, 1986, 34:5390- 5413. [17].FETTER A, WALECKA J D. Quantum Theory of Many Particle Systems[M]. New York: McGraw-Hill Presses, 1973:86-112. [18].STRINATI G. Dynamical shift and broadening of core excitons in semiconductors[J]. Physical Review Letters, 1982, 49:1519-1522. [19].ROHLFING M, LOUIE S G. Document electron-hole excitations and optical spectra from first principles[J]. Physical Review B, 2000, 62:4927-4944. [20].MADELUNG O. Semiconductors: Data Handbook[M]. 3rd ed. Berlin: Springer, 2004:62-68. [21].WHITED R C, FLATEN C J, WALKER W C. Exciton thermoreflectance of MgO and CaO[J]. Solid State Commun, 1973, 13:1903-1905. |
| 备注/Memo: | 收稿日期: 2015?06?29. 宁波大学学报（理工版）网址: http://journallg.nbu.edu.cn/ 基金项目: 国家自然科学基金（11074136）; 浙江省自然科学基金（6100467）. 第一作者: 潘播（1988－）, 男, 浙江绍兴人, 在读硕士研究生, 主要研究方向: 固体电子学. E-mail: panbo1988@126.com *通信作者: 王能平（1961－）, 男, 江西九江人, 研究员, 主要研究方向: 凝聚态理论及计算物理. E-mail: wangnengping@nbu.edu.cn 宁波大学学报（理工版）网址：http://journallg.nbu.edu.cn/ |
