Ab-initio Study of Charged Oxygen Defects in Gd2Zr2O7

被引：0

作者：

Ghosh, P. S. ^{[1
]}

Ali, K. ^{[1
]}

Arya, A. ^{[1
]}

机构：

[1] Bhabha Atom Res Ctr, Mat Sci Div, Bombay 400085, Maharashtra, India

来源：

61ST DAE-SOLID STATE PHYSICS SYMPOSIUM | 2017年 / 1832卷

关键词：

oxygen vacancy; pyrochlore; first-principles; vacancy formation energy;

D O I：

10.0063/1.4980784

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

First principles calculations using projector augmented wave potentials and generalized gradient approximations predicts the structural relaxations due to neutral and positively charged oxygen defects (+1 and +2) in bulk Gd2Zr2O7 leads to asymmetric distortion around the vacancy site. Electronic Density of states (DOS) analysis shows presence of defects states mainly contributed by Gd d and f states near the conduction band minimum for the double positively charged oxygen vacancy which is having lowest energy of formation.

引用

页数：3

共 8 条

[1] Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
Dudarev, SL
Botton, GA
Savrasov, SY
Humphreys, CJ
Sutton, AP
[J]. PHYSICAL REVIEW B, 1998, 57 (03) : 1505 - 1509
[2] Experimental and theoretical approach to account for green luminescence from Gd2Zr2O7 pyrochlore: exploring the site occupancy and origin of host-dopant energy transfer in Gd2Zr2O7:Eu3+
Gupta, Santosh K.
Ghosh, P. S.
Reghukumar, C.
Pathak, N.
Kadam, R. M.
[J]. RSC ADVANCES, 2016, 6 (50) : 44908 - 44920
[3] Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
Kresse, G
Furthmuller, J
[J]. PHYSICAL REVIEW B, 1996, 54 (16): : 11169 - 11186
[4] Fluctuations and All-In-All-Out Ordering in Dipole-Octupole Nd2Zr2O7
Lhotel, E.
Petit, S.
Guitteny, S.
Florea, O.
Hatnean, M. Ciomaga
Colin, C.
Ressouche, E.
Lees, M. R.
Balakrishnan, G.
[J]. PHYSICAL REVIEW LETTERS, 2015, 115 (19)
[5] Comparison of n-type Gd2O3 and Gd-doped HfO2
Losovyj, Ya B.
Wooten, David
Santana, Juan Colon
An, Joonhee Michael
Belashchenko, K. D.
Lozova, N.
Petrosky, J.
Sokolov, A.
Tang, Jinke
Wang, Wendong
Arulsamy, Navamoney
Dowben, P. A.
[J]. JOURNAL OF PHYSICS-CONDENSED MATTER, 2009, 21 (04)
[6] Order-disorder transition in Nd2-yGdyZr2O7 pyrochlore solid solution:: An X-ray diffraction and Raman spectroscopic study
Mandal, B. P.
Banerji, Ankita
Sathe, Vasant
Deb, S. K.
Tyagi, A. K.
[J]. JOURNAL OF SOLID STATE CHEMISTRY, 2007, 180 (10) : 2643 - 2648
[7] Preparation and high temperature ARD studies on a pyrochlore series with the general composition Gd2-xNdxZr2O7
Mandal, B. P.
Tyagi, A. K.
[J]. JOURNAL OF ALLOYS AND COMPOUNDS, 2007, 437 (1-2) : 260 - 263
[8] Preparation and characterization of Ln2Zr2O7 (Ln = La and Nd) nanocrystals and their photocatalytic properties
Tong, Yuping
Zhu, Junwu
Lu, Lude
Wang, Xin
Yang, Xujie
[J]. JOURNAL OF ALLOYS AND COMPOUNDS, 2008, 465 (1-2) : 280 - 284

← 1 →