Ab-initio study of charged oxygen defects in Gd2Zr2O7
作者： P. S. Ghosh , K. Ali , A. Arya
DOI: 10.1063/1.4980784
关键词:
摘要: First principles calculations using projector augmented wave potentials and generalized gradient approximations predicts the structural relaxations due to neutral positively charged oxygen defects (+1 +2) in bulk Gd2Zr2O7 leads asymmetric distortion around vacancy site. Electronic Density of states (D0S) analysis shows presence mainly contributed by Gd d f near conduction band minimum for double which is having lowest energy formation.
scitation.org
sci-hub.se 参考文章(16)
M. Ciomaga Hatnean, M. R. Lees, O. A. Petrenko, D. S. Keeble, G. Balakrishnan, M. J. Gutmann, V. V. Klekovkina, B. Z. Malkin, Structural and magnetic investigations of single-crystalline neodymium zirconate pyrochlore Nd 2 Zr 2 O 7 Physical Review B. ,vol. 91, pp. 174416- ,(2015) , 10.1103/PHYSREVB.91.174416
Ya B Losovyj, David Wooten, Juan Colon Santana, Joonhee Michael An, K D Belashchenko, N Lozova, J Petrosky, A Sokolov, Jinke Tang, Wendong Wang, Navamoney Arulsamy, P A Dowben, Comparison of n-type Gd 2 O 3 and Gd-doped HfO 2 Journal of Physics: Condensed Matter. ,vol. 21, pp. 045602- ,(2009) , 10.1088/0953-8984/21/4/045602
S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, A. P. Sutton, Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study Physical Review B. ,vol. 57, pp. 1505- 1509 ,(1998) , 10.1103/PHYSREVB.57.1505
BP Mandal, Ankita Banerji, Vasant Sathe, SK Deb, AK Tyagi, None, Order–disorder transition in Nd2−yGdyZr2O7 pyrochlore solid solution: An X-ray diffraction and Raman spectroscopic study Journal of Solid State Chemistry. ,vol. 180, pp. 2643- 2648 ,(2007) , 10.1016/J.JSSC.2007.07.007
M Leslie, N J Gillan, The energy and elastic dipole tensor of defects in ionic crystals calculated by the supercell method Journal of Physics C: Solid State Physics. ,vol. 18, pp. 973- 982 ,(1985) , 10.1088/0022-3719/18/5/005
Yuping Tong, Junwu Zhu, Lude Lu, Xin Wang, Xujie Yang, Preparation and characterization of Ln2Zr2O7 (Ln=La and Nd) nanocrystals and their photocatalytic properties Journal of Alloys and Compounds. ,vol. 465, pp. 280- 284 ,(2008) , 10.1016/J.JALLCOM.2007.10.097
Berthold Stöger, Matthias Weil, Michal Dušek, The α ↔ β phase transitions of Zn2P2O7 revisited: existence of an additional intermediate phase with an incommensurately modulated structure. Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry. ,vol. 70, pp. 539- 554 ,(2014) , 10.1107/S205252061401049X
G. Kresse, J. Furthmüller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Physical Review B. ,vol. 54, pp. 11169- 11186 ,(1996) , 10.1103/PHYSREVB.54.11169
B.P. Mandal, A.K. Tyagi, Preparation and high temperature-XRD studies on a pyrochlore series with the general composition Gd2−xNdxZr2O7 Journal of Alloys and Compounds. ,vol. 437, pp. 260- 263 ,(2007) , 10.1016/J.JALLCOM.2006.07.093
Mengjiao Xu, Luxiang Wang, Dianzeng Jia, Lang Liu, Enhancing the luminescent properites of Zn2P2O7: Ce3+, Dy3+via efficient energy transfer Materials Research Bulletin. ,vol. 70, pp. 691- 696 ,(2015) , 10.1016/J.MATERRESBULL.2015.06.009