Ab INITIO STUDY OF NEUTRAL OXYGEN VACANCIES IN RUTILE TiO2

被引：1

作者：

Plugaru, R. ^{[1
]}

Artigas, M. ^{[2
]}

Plugaru, N. ^{[2
,3
]}

机构：

[1] IMT Bucharest, Natl Inst R&D Microtechnol, POB 38-160, Bucharest 023573, Romania

[2] Univ Zaragoza, Ctr Politecn Superior, Dptmo Ciencia & Tecnol Mat & Fluid, Zaragoza 50018, Spain

[3] Natl Inst Mat Phys, Bucharest 77125, Romania

来源：

CAS: 2008 INTERNATIONAL SEMICONDUCTOR CONFERENCE, PROCEEDINGS | 2008年

关键词：

Ab initio calculations; L(S)DA; rutile TiO2; oxygen vacanies;

D O I：

10.1109/SMICND.2008.4703393

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

We present results of ab initio. supercell calculations performed in the DFT-L(S)DA framework on rutile TiO2 phase with neutral oxygen vacancies (OVs), in the low defect concentration range (<= 6.25 at. %). The different OVs distributions in the supercell allow us to determine the localization and structure of the vacancy-induced states, the effect of vacancy concentration on the occupation numbers, as well as vacancy energetics. The present studs, benefits of the high accuracy in the total energy and band structure calculations of the full potential method utilized

引用

页码：249 / +

页数：2

共 50 条

[31] Ab initio approach to the excited electron dynamics in rutile and anatase TiO2
Zhukov, V. P.
Chulkov, E. V.
JOURNAL OF PHYSICS-CONDENSED MATTER, 2010, 22 (43)
[32] Ab initio electronic structure calculation of oxygen vacancies in rutile titanium dioxide
Hossain, Faruque M.
Murch, G. E.
Sheppard, L.
Nowotny, J.
SOLID STATE IONICS, 2007, 178 (5-6) : 319 - 325
[33] Lattice and electronic effects in rutile TiO2 containing charged oxygen defects from ab initio calculations
Park, Seong-Geon
Magyari-Kope, Blanka
Nishi, Yoshio
MATERIALS AND PHYSICS FOR NONVOLATILE MEMORIES, 2009, 1160 : 129 - +
[34] Transportation behavior due to particular oxygen site vacancies in rutile TiO2
Tayade, N. T.
Tirpude, M. P.
Arjunwadkar, P. R.
INDIAN JOURNAL OF PHYSICS, 2020, 94 (05) : 613 - 618
[35] Interaction of Intercalated Li+ Ions with Oxygen Vacancies in Rutile TiO2
Sushko, P. V.
Rosso, K. M.
Abarenkov, I. V.
IONIC AND MIXED CONDUCTING CERAMICS 7, 2010, 28 (11): : 299 - 306
[36] Transportation behavior due to particular oxygen site vacancies in rutile TiO2
Nishant T. Tayade
Manish P. Tirpude
Purushottam R. Arjunwadkar
Indian Journal of Physics, 2020, 94 : 613 - 618
[37] Optical Spectroscopy of Oxygen Vacancies in Rutile (TiO2) Irradiated with Argon Ions
E. M. Begishev
A. G. Shmelev
D. K. Zharkov
V. V. Bazarov
N. M. Lyadov
V. F. Valeev
V. I. Nuzhdin
R. I. Khaibullin
Bulletin of the Russian Academy of Sciences: Physics, 2024, 88 (12) : 2034 - 2041
[38] Interactions of same-row oxygen vacancies on rutile TiO2(110)
Kappes, B. B.
Maddox, W. B.
Acharya, D. P.
Sutter, P.
Ciobanu, C. V.
PHYSICAL REVIEW B, 2011, 84 (16):
[39] Reaction Kinetics of Water Molecules with Oxygen Vacancies on Rutile TiO2(110)
Petrik, Nikolay G.
Kimmel, Greg A.
JOURNAL OF PHYSICAL CHEMISTRY C, 2015, 119 (40): : 23059 - 23067
[40] Oxygen vacancies adjacent to Cu2+ ions in TiO2 (rutile) crystals
Brant, A. T.
Yang, Shan
Giles, N. C.
Iqbal, M. Zafar
Manivannan, A.
Halliburton, L. E.
JOURNAL OF APPLIED PHYSICS, 2011, 109 (07)

← 1 2 3 4 5 →