The rutile TiO2 (110) surface: Obtaining converged structural properties from first-principles calculations

2006 ◽  
Vol 124 (2) ◽  
pp. 024708 ◽  
Author(s):  
K. J. Hameeuw ◽  
G. Cantele ◽  
D. Ninno ◽  
F. Trani ◽  
G. Iadonisi
Keyword(s):  
Structural Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

scholarly journals Co-doped rutile TiO2-δthin films studied by XANES and first principles calculations

2009 ◽  
Vol 190 ◽  
pp. 012107 ◽  
Author(s):  
Qinghua Liu ◽  
Yong Jiang ◽  
Wensheng Yan ◽  
Zhihu Sun ◽  
Zhiyun Pan ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
Co Doped

Magnetic properties of rutile TiO2-1/6 from first-principles calculations

2010 ◽  
Vol 4 (8-9) ◽  
pp. 236-238 ◽  
Author(s):  
Guang-bing Han ◽  
Shu-jun Hu ◽  
Shi-shen Yan ◽  
Shi-shou Kang ◽  
Liang-mo Mei
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2

Structural properties of tetrahedrally coordinated crystals from first-principles calculations of pressure and total energies

1985 ◽  
Vol 31 (8) ◽  
pp. 5327-5334 ◽  
Author(s):  
C. O. Rodríguez ◽  
V. A. Kuz ◽  
E. L. Peltzer y Blancá ◽  
O. M. Cappannini
Keyword(s):  
Structural Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Total Energies

First-principles calculations of the thermodynamic and structural properties of strainedInxGa1−xNandAlxGa1−xNalloys

2000 ◽  
Vol 62 (4) ◽  
pp. 2475-2485 ◽  
Author(s):  
L. K. Teles ◽  
J. Furthmüller ◽  
L. M. R. Scolfaro ◽  
J. R. Leite ◽  
F. Bechstedt
Keyword(s):  
Structural Properties ◽  
First Principles ◽  
First Principles Calculations

First-Principles Calculations of Structural Properties of NaNbO3

2012 ◽  
Vol 427 (1) ◽  
pp. 98-104 ◽  
Author(s):  
R. Machado ◽  
M. Sepliarsky ◽  
M. G. Stachiotti
Keyword(s):  
Structural Properties ◽  
First Principles ◽  
First Principles Calculations
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