Orientation and Composition Dependences of the Surface Energy and Work Function Observed by First-Principles Calculation for the Mo–Hf System

2005 ◽  
Vol 74 (6) ◽  
pp. 1766-1771 ◽  
Author(s):  
L. T. Kong ◽  
B. X. Liu
Keyword(s):  
Surface Energy ◽  
Work Function ◽  
First Principles ◽  
First Principles Calculation

Detailed first-principles studies on surface energy and work function of hexagonal metals

2016 ◽  
Vol 651 ◽  
pp. 137-146 ◽  
Author(s):  
De-Peng Ji ◽  
Quanxi Zhu ◽  
Shao-Qing Wang
Keyword(s):  
Surface Energy ◽  
Work Function ◽  
First Principles ◽  
Hexagonal Metals

First-principles calculations for work function and surface energy of thin lithium films

1996 ◽  
Vol 348 (1-2) ◽  
pp. 168-174 ◽  
Author(s):  
K. Kokko ◽  
P.T. Salo ◽  
R. Laihia ◽  
K. Mansikka
Keyword(s):  
Surface Energy ◽  
Work Function ◽  
First Principles ◽  
First Principles Calculations

Surface properties of rare-earth metals and the effects of their substitutional doping on work function of the W(110) surface

2019 ◽  
Vol 87 (1) ◽  
pp. 11301
Author(s):  
Jian Wang ◽  
Zhijun He ◽  
Jin Nie ◽  
Xiaoxiao Sun ◽  
Yu Han ◽  
...  
Keyword(s):  
Experimental Data ◽  
Rare Earth ◽  
Surface Energy ◽  
Work Function ◽  
First Principles ◽  
Rare Earth Metals ◽  
Thermionic Emission ◽  
First Principles Calculations ◽  
Substitutional Doping ◽  
Good Agreement

The surface energy and work function of rare-earth metals (from La to Lu) are studied by the first principles calculations. The obtained values are in good agreement with available experimental data. Motivated by enhanced thermionic emission performance resulting from low work function, we substitutionally doped the rare-earth atoms on W(110) surface to improve the work function. The results show that rare-earth atoms doping can significantly reduce the work function of the W(110) surface, and Eu, Pr and Nd are the three best candidates for work function reduction.

FIRST PRINCIPLES CALCULATION OF THE PHONON SPECTRA OF SOLIDS

1981 ◽  
Vol 42 (C6) ◽  
pp. C6-625-C6-627 ◽  
Author(s):  
P. E. Van Camp ◽  
V. E. Van Doren ◽  
J. T. Devreese
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Phonon Spectra
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