Art

J-GLOBAL ID：202002241947197894   Reference number：20A0108525

First-principles study of electronic structure of Er-doped monoclinic ZrO₂

Erドープ単斜晶ZrO₂の電子構造の第一原理研究

Author (3)： OBUKURO Yuki (Department of Materials System Engineering, National Institute of Technology (NIT), Kurume College) ,  OKAWARA Toru (Department of Creative Engineering, Materials Chemistry Course, National Institute of Technology (NIT), Kitakyushu College) ,  OKUYAMA Tetsuya (Department of Materials System Engineering, National Institute of Technology (NIT), Kurume College)
Material： Journal of the Ceramic Society of Japan (Web)  (J Ceram Soc Jpn (Web))
Volume： 127  Issue： 12  Page： 958-962(J-STAGE)  Publication year： 2019 
JST Material Number： U0409A  ISSN： 1348-6535  Document type： Article
Article type： 短報  Country of issue： Japan (JPN)  Language： ENGLISH (EN)

Thesaurus term： *zirconium oxide ,  monoclinic system ,  *electronic structure ,  density functional method ,  Coulomb interaction ,  exchange interaction ,  numerical calculation ,  first principle ,  *band gap ,  valence band ,  conduction band ,  orbit (trajectory) ,  spin-orbit interaction ,  Erbium ,  doping ,  *phosphor ,  hybrid orbital
Semi thesaurus term： GGA+U ,  generalized gradient approximation ,  modified Becke-Johnson exchange potential

Author keywords (4)： Oxides ,  Ab initio calculation ,  Supercell ,  Electronic structure

JST classification (1)： Electronic structure of impurites and defects  (BM02100I)

Reference (33)：

• 1) L. Y. Zhu, X. Q. Wang, G. Yu, X. Q. Hou, G. H. Zhang, J. Sun, X. J. Liu and D. Xu, Mater. Res. Bull., 43, 1032-1037 (2008).
• 2) P. K. Nayak, W. J. Kao, D. Sahu and J. L. Huang, J. Am. Ceram. Soc., 93, 3481-3485 (2010).
• 3) E. de la Rosa, D. Solis, L. A. Diaz-Torres, P. Salas, C. Angeles-Chavez and O. Meza, J. Appl. Phys., 104, 103508 (2008).
• 4) V. Singh, V. K. Rai and M. Hasse, J. Appl. Phys., 112, 63105 (2012).
• 5) V. Singh, V. K. Rai, K. Al-Shamery, M. Haase and S. H. Kim, Appl. Phys. A-Mater., 113, 747-753 (2013).

Terms in the title (7)： Er ,  ドープ ,  単斜晶 ,  ZrO2 ,  電子構造 ,  第一原理 ,  研究