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.

SURFACE ENERGY ENGINEERING OF Cu SURFACE BY STRAIN: FIRST-PRINCIPLES CALCULATIONS

2013 ◽  
Vol 20 (06) ◽  
pp. 1350054 ◽  
Author(s):  
L. HE ◽  
Y. W. LIU ◽  
W. J. TONG ◽  
J. G. LIN ◽  
X. F. WANG
Keyword(s):  
Surface Energy ◽  
First Principles ◽  
Strain Distribution ◽  
First Principles Calculations ◽  
Surface Energies ◽  
Energy Engineering

Surface energies of strained Cu surfaces were studied systematically using first-principles methods. Results showed that the strain-stabilization of Cu surface was anisotropic and strongly related to the strain distribution. This strain-induced approach could be used as an effective way to engineer the surface energies of metals.

Effects of finite temperature on the surface energy in Al alloys from first-principles calculations

2019 ◽  
Vol 479 ◽  
pp. 499-505
Author(s):  
Zhipeng Wang ◽  
Dongchu Chen ◽  
Qihong Fang ◽  
Hong Chen ◽  
Touwen Fan ◽  
...  
Keyword(s):  
Surface Energy ◽  
First Principles ◽  
Finite Temperature ◽  
Al Alloys ◽  
First Principles Calculations

Atomic Structure and Work Function Modulations in Two-Dimensional Ultrathin CuI Films on Cu(111) from First-Principles Calculations

2020 ◽  
Vol 124 (30) ◽  
pp. 16362-16370
Author(s):  
Giyeok Lee ◽  
Yun-Jae Lee ◽  
Krisztián Palotás ◽  
Taehun Lee ◽  
Aloysius Soon
Keyword(s):  
Work Function ◽  
Atomic Structure ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Calculations

First-Principles Study of Nanofacet Formation on 4H-SiC(0001) Surface

2014 ◽  
Vol 778-780 ◽  
pp. 201-205
Author(s):  
Keisuke Sawada ◽  
Jun Ichi Iwata ◽  
Atsushi Oshiyama
Keyword(s):  
Surface Energy ◽  
Total Energy ◽  
First Principles ◽  
Atomic Layer ◽  
First Principles Calculations ◽  
Atomic Structures ◽  
First Principles Study ◽  
Energy Variation ◽  
The Difference ◽  
Facet Formation

We perform the first-principles calculations on the 4H-SiC(0001) surface and clarify the mechanism of the facet formation. We first identify atomic structures of single-, double- and quadribilayer steps and find that the single-bilayer (SB) step has the lowest total energy among these three step structures. Then, we reveal that the nanofacet consisting of SB steps is more energetically stable than the equally spaced SB step and the surface-energy variation caused by the difference of stacking sequences of the bi-atomic layer near the surface is an important factor of the facet formation.

The Influence of Surface Reconstruction and C-impurities on Photocatalytic Water Dissociation by TiO2

2003 ◽  
Vol 801 ◽  
Author(s):  
Xiliang Nie ◽  
Karl Sohlberg
Keyword(s):  
Surface Energy ◽  
Band Gap ◽  
First Principles ◽  
Active Sites ◽  
Water Dissociation ◽  
First Principles Calculations ◽  
Surface Band ◽  
Carbon Doped ◽  
Carbon Impurities ◽  
Photoabsorption Spectrum

ABSTRACTTiO2 is well known as a prototype photocatalyst for water dissociation. To understand the mechanism of its photocatalytic water dissociation we performed first-principles calculations. We find that the surface of the catalytically favorable (TiO) termination is very different from the physically favorable (oxygen) termination. The calculated surface energy of the catalytically favorable (TiO) termination is about 10 times larger than that of the physically favorable (oxygen) termination. Analysis of the surface band structure suggests that while O-vacancies are intrinsic active sites for water dissociation into H2 and O2 gas, they are not essential for photocatalytic water dissociation. We also find that carbon impurities decrease the band-gap of TiO2, in agreement with previously reported experimental results. Moreover, we identify the origin of the arcane “double band gap” in carbon doped TiO2. The two onsets seen in the photoabsorption spectrum result from excitations from two of three C p-states within the band gap, not from domains of different composition.

Controlling of the electronic properties of WS2 and graphene oxide heterostructures from first-principles calculations

2017 ◽  
Vol 5 (1) ◽  
pp. 201-207 ◽  
Author(s):  
Mingye Yang ◽  
Lu Wang ◽  
Tingjun Hou ◽  
Youyong Li
Keyword(s):  
Graphene Oxide ◽  
Work Function ◽  
Band Gap ◽  
Electronic Properties ◽  
Structural Stability ◽  
First Principles ◽  
First Principles Calculations ◽  
Oxide Heterostructures

We investigated the structural stability and electronic properties of WS2 and graphene oxide (GO) heterostructures via first-principles calculations. It is found that the band gap and the work function of the WS2/GO heterostructures can be efficiently tuned by changing the oxygen functionals and its concentrations.

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