First-principles study of structural, electronic and optical properties of orthorhombic SrZrO3
作者： Qi-Jun Liu , Zheng-Tang Liu , Yun-Fang Liu , Li-Ping Feng , Hao Tian
DOI: 10.1016/J.SSC.2010.08.011
关键词: Electronic band structure 、 Crystallography 、 Pseudopotential 、 Density of states 、 Orthorhombic crystal system 、 Attenuation coefficient 、 Electronic structure 、 Refractive index 、 Condensed matter physics 、 Chemistry 、 Optical conductivity
摘要: Abstract We have investigated the structural parameters, electronic structure and optical properties of orthorhombic SrZrO 3 using plane-wave ultrasoft pseudopotential technique based on first-principles density-functional theory (DFT). Our calculated parameters are in good agreement with previous theoretical experimental data. Band structure, density states chemical bonding been systematically studied. Furthermore, complex dielectric function, refractive index, extinction coefficient, reflectivity, absorption loss function conductivity calculated, which show an anisotropy components polarization directions (100), (010) (001).
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sci-hub.se 参考文章(34)
Dana Miu, Hermann Adrian, Juan Carlos Martinez, Markus Maier, Pulsed laser deposition of SrZrO 3 as a buffer layer for ferroelectric thin films Journal of Optoelectronics and Advanced Materials. ,vol. 8, pp. 24- 26 ,(2006)
Dominique de Ligny, Pascal Richet, High-temperature heat capacity and thermal expansion ofSrTiO3andSrZrO3perovskites Physical Review B. ,vol. 53, pp. 3013- 3022 ,(1996) , 10.1103/PHYSREVB.53.3013
Changhong Chen, Weiguang Zhu, Ting Yu, Xiaofeng Chen, Xi Yao, None, Preparation of metal–organic decomposition-derived strontium zirconate dielectric thin films Applied Surface Science. ,vol. 211, pp. 244- 249 ,(2003) , 10.1016/S0169-4332(03)00242-3
M.L. Moreira, J. Andrés, V.M. Longo, M.S. Li, J.A. Varela, E. Longo, Photoluminescent behavior of SrZrO3/SrTiO3 multilayer thin films Chemical Physics Letters. ,vol. 473, pp. 293- 298 ,(2009) , 10.1016/J.CPLETT.2009.03.021
M Yoshino, K Nakatsuka, H Yukawa, M Morinaga, Local electronic structures around hydrogen and acceptor ions in perovskite-type oxide, SrZrO3 Solid State Ionics. ,vol. 127, pp. 109- 123 ,(2000) , 10.1016/S0167-2738(99)00274-X
R. Vali, Band structure and dielectric properties of orthorhombic SrZrO3 Solid State Communications. ,vol. 145, pp. 497- 501 ,(2008) , 10.1016/J.SSC.2007.12.009
Qijun Liu, Zhengtang Liu, Liping Feng, Bing Xu, First-principles study of structural, optical and elastic properties of cubic HfO2 Physica B-condensed Matter. ,vol. 404, pp. 3614- 3619 ,(2009) , 10.1016/J.PHYSB.2009.06.061
L.A. Bugaev, V.A. Shuvaeva, I.B. Alekseenko, R.V. Vedrinskii, The experimental and theoretical study of Zr KXAS in SrZrO3 and BaZrO3 Physica B-condensed Matter. ,vol. 208, pp. 169- 170 ,(1995) , 10.1016/0921-4526(94)00661-E
Brendan J. Kennedy, Christopher J. Howard, Bryan C. Chakoumakos, High-temperature phase transitions in SrZrO 3 Physical Review B. ,vol. 59, pp. 4023- 4027 ,(1999) , 10.1103/PHYSREVB.59.4023
John P. Perdew, J. A. Chevary, S. H. Vosko, Koblar A. Jackson, Mark R. Pederson, D. J. Singh, Carlos Fiolhais, Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. Physical Review B. ,vol. 46, pp. 6671- 6687 ,(1992) , 10.1103/PHYSREVB.46.6671