First-principles study of surface properties ofLiFePO4: Surface energy, structure, Wulff shape, and surface redox potential

2007 ◽  
Vol 76 (16) ◽  
Author(s):  
L. Wang ◽  
F. Zhou ◽  
Y. S. Meng ◽  
G. Ceder
Keyword(s):  
Surface Energy ◽  
Redox Potential ◽  
Surface Properties ◽  
First Principles ◽  
Energy Structure ◽  
Wulff Shape ◽  
First Principles Study ◽  
Surface Redox

First-principles study of the surface properties of U-Mo system

2018 ◽  
Vol 142 ◽  
pp. 355-360 ◽  
Author(s):  
Zhi-Gang Mei ◽  
Linyun Liang ◽  
Abdellatif M. Yacout
Keyword(s):  
Surface Properties ◽  
First Principles ◽  
First Principles Study

First-principles study of crystal-face specificity in surface properties of Fe-rich Fe-Cr alloys

2019 ◽  
Vol 3 (3) ◽  
Author(s):  
Xiaojie Li ◽  
Stephan Schönecker ◽  
Xiaoqing Li ◽  
Shengzhi Hao ◽  
Jijun Zhao ◽  
...  
Keyword(s):  
Surface Properties ◽  
First Principles ◽  
Crystal Face ◽  
First Principles Study

scholarly journals First-principles study of the surface properties of uranium carbides

2020 ◽  
Vol 542 ◽  
pp. 152257
Author(s):  
Zhi-Gang Mei ◽  
Bei Ye ◽  
Abdellatif M. Yacout ◽  
Benjamin Beeler ◽  
Yipeng Gao
Keyword(s):  
Surface Properties ◽  
First Principles ◽  
First Principles Study

scholarly journals First-principles study of the surface properties of γ-LiAlO2: Stability and tritium adsorption

2019 ◽  
Vol 522 ◽  
pp. 1-10 ◽  
Author(s):  
Ting Jia ◽  
Zhi Zeng ◽  
Hari Paudel ◽  
David J. Senor ◽  
Yuhua Duan
Keyword(s):  
Surface Properties ◽  
First Principles ◽  
First Principles Study

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.

Morphology and surface properties of LiVOPO4: a first principles study

2014 ◽  
Vol 16 (44) ◽  
pp. 24604-24609 ◽  
Author(s):  
Yuhan Li ◽  
Jingping Zhang ◽  
Fengmei Yang ◽  
Jing Liang ◽  
Hao Sun ◽  
...  
Keyword(s):  
Surface Properties ◽  
First Principles ◽  
First Principles Study
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