Converged properties of clean metal surfaces by all-electron first-principles calculations

2006 ◽  
Vol 600 (3) ◽  
pp. 703-715 ◽  
Author(s):  
Juarez L.F. Da Silva ◽  
Catherine Stampfl ◽  
Matthias Scheffler
Keyword(s):  
First Principles ◽  
Metal Surfaces ◽  
First Principles Calculations ◽  
Clean Metal

First-principles calculations of metal surfaces. II. Properties of low-index platinum surfaces toward understanding electron emission

2021 ◽  
Vol 103 (19) ◽  
Author(s):  
Peter A. Schultz ◽  
Harold P. Hjalmarson ◽  
Morgann Berg ◽  
Ezra Bussmann ◽  
David A. Scrymgeour ◽  
...  
Keyword(s):  
Electron Emission ◽  
First Principles ◽  
Metal Surfaces ◽  
First Principles Calculations ◽  
Platinum Surfaces

Role of Atomic Size and Valence in Bonding and Diffusion at Metal Surfaces

1992 ◽  
Vol 280 ◽  
Author(s):  
Peter J. Feibelman
Keyword(s):  
Diffusion Barrier ◽  
First Principles ◽  
Metal Surfaces ◽  
Experimental Results ◽  
First Principles Calculations ◽  
Atomic Size ◽  
Self Diffusion ◽  
Chemical Concepts ◽  
And Diffusion

ABSTRACTFirst-principles calculations and corresponding experimental results underline the importance of basic chemical concepts in understanding bonding and diffusion of atoms at and on metal surfaces. Examples discussed include the outward relaxation of clean Be(0001), the separation energies of metal-adatom dimers, concerted substitutional self-diffusion on fcc(001) and (110) surfaces, and adsorption and diffusion barrier sites for adatoms near steps.

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
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