264 related articles for article (PubMed ID: 19257295)
1. Density-functional calculations of the structure of near-surface oxygen vacancies and electron localization on CeO2(111).
Ganduglia-Pirovano MV; Da Silva JL; Sauer J
Phys Rev Lett; 2009 Jan; 102(2):026101. PubMed ID: 19257295
[TBL] [Abstract][Full Text] [Related]
2. The Structure of Oxygen Vacancies in the Near-Surface of Reduced CeO
Han ZK; Zhang L; Liu M; Ganduglia-Pirovano MV; Gao Y
Front Chem; 2019; 7():436. PubMed ID: 31275923
[TBL] [Abstract][Full Text] [Related]
3. Examination of oxygen vacancy formation in Mn-doped CeO2 (111) using DFT+U and the hybrid functional HSE06.
Krcha MD; Janik MJ
Langmuir; 2013 Aug; 29(32):10120-31. PubMed ID: 23848253
[TBL] [Abstract][Full Text] [Related]
4. A systematic study of polarons due to oxygen vacancy formation at the rutile TiO2(110) surface by GGA + U and HSE06 methods.
Shibuya T; Yasuoka K; Mirbt S; Sanyal B
J Phys Condens Matter; 2012 Oct; 24(43):435504. PubMed ID: 23032600
[TBL] [Abstract][Full Text] [Related]
5. Tuning LDA+U for electron localization and structure at oxygen vacancies in ceria.
Castleton CW; Kullgren J; Hermansson K
J Chem Phys; 2007 Dec; 127(24):244704. PubMed ID: 18163692
[TBL] [Abstract][Full Text] [Related]
6. Evidence for subsurface ordering of oxygen vacancies on the reduced CeO2(111) surface using density-functional and statistical calculations.
Murgida GE; Ganduglia-Pirovano MV
Phys Rev Lett; 2013 Jun; 110(24):246101. PubMed ID: 25165940
[TBL] [Abstract][Full Text] [Related]
7. Communication: improving the density functional theory+U description of CeO2 by including the contribution of the O 2p electrons.
Plata JJ; Márquez AM; Sanz JF
J Chem Phys; 2012 Jan; 136(4):041101. PubMed ID: 22299851
[TBL] [Abstract][Full Text] [Related]
8. Facet-dependent stability of near-surface oxygen vacancies and excess charge localization at CeO
Pérez-Bailac P; Lustemberg PG; Ganduglia-Pirovano MV
J Phys Condens Matter; 2021 Oct; 33(50):. PubMed ID: 34479232
[TBL] [Abstract][Full Text] [Related]
9. DFT+U calculations of crystal lattice, electronic structure, and phase stability under pressure of TiO2 polymorphs.
Arroyo-de Dompablo ME; Morales-García A; Taravillo M
J Chem Phys; 2011 Aug; 135(5):054503. PubMed ID: 21823708
[TBL] [Abstract][Full Text] [Related]
10. Analysis of the Heyd-Scuseria-Ernzerhof density functional parameter space.
Moussa JE; Schultz PA; Chelikowsky JR
J Chem Phys; 2012 May; 136(20):204117. PubMed ID: 22667550
[TBL] [Abstract][Full Text] [Related]
11. Energetics and diffusion of intrinsic surface and subsurface defects on anatase TiO2(101).
Cheng H; Selloni A
J Chem Phys; 2009 Aug; 131(5):054703. PubMed ID: 19673581
[TBL] [Abstract][Full Text] [Related]
12. Hybrid density functional theory modeling of Ca, Zn, and Al ion batteries using the Chevrel phase Mo
Juran TR; Smeu M
Phys Chem Chem Phys; 2017 Aug; 19(31):20684-20690. PubMed ID: 28737809
[TBL] [Abstract][Full Text] [Related]
13. Efficient hybrid density functional calculations in solids: assessment of the Heyd-Scuseria-Ernzerhof screened Coulomb hybrid functional.
Heyd J; Scuseria GE
J Chem Phys; 2004 Jul; 121(3):1187-92. PubMed ID: 15260659
[TBL] [Abstract][Full Text] [Related]
14. Hybrid functional investigations of band gaps and band alignments for AlN, GaN, InN, and InGaN.
Moses PG; Miao M; Yan Q; Van de Walle CG
J Chem Phys; 2011 Feb; 134(8):084703. PubMed ID: 21361552
[TBL] [Abstract][Full Text] [Related]
15. Structural and Electronic Properties of Bulk ZnX (X = O, S, Se, Te), ZnF
Flores EM; Moreira ML; Piotrowski MJ
J Phys Chem A; 2020 May; 124(19):3778-3785. PubMed ID: 32329619
[TBL] [Abstract][Full Text] [Related]
16. An
Hossain QS; Ahmed S; Nishat SS; Hossain MZ; Khan MNI; Hasan T; Bashar MS; Hakim M; Syed IM; Hossain KS; Ahmed I
RSC Adv; 2023 May; 13(21):14291-14305. PubMed ID: 37180022
[TBL] [Abstract][Full Text] [Related]
17. Gaussian attenuation hybrid scheme applied to the Ernzerhof-Perdew exchange hole model (Gau-PBEh).
Song JW; Yamashita K; Hirao K
J Chem Phys; 2012 Dec; 137(24):244105. PubMed ID: 23277926
[TBL] [Abstract][Full Text] [Related]
18. Reduction mechanisms of the CuO(111) surface through surface oxygen vacancy formation and hydrogen adsorption.
Maimaiti Y; Nolan M; Elliott SD
Phys Chem Chem Phys; 2014 Feb; 16(7):3036-46. PubMed ID: 24394338
[TBL] [Abstract][Full Text] [Related]
19. Cationic and anionic vacancies on the NiO(100) surface: DFT+U and hybrid functional density functional theory calculations.
Ferrari AM; Pisani C; Cinquini F; Giordano L; Pacchioni G
J Chem Phys; 2007 Nov; 127(17):174711. PubMed ID: 17994846
[TBL] [Abstract][Full Text] [Related]
20. Reduction and oxidation of Au adatoms on the CeO
Penschke C; Paier J
Phys Chem Chem Phys; 2017 May; 19(19):12546-12558. PubMed ID: 28470274
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
