scholarly journals First-principles Study on Low Index Surface Structure Optimization and Surface Energy of LiMn2O4 Spinel Oxides

2021 ◽  
Vol 79 (8) ◽  
pp. 1058
Author(s):  
Yuan Lu ◽  
Jifen Wang ◽  
Huaqing Xie
Keyword(s):  
Surface Energy ◽  
Surface Structure ◽  
First Principles ◽  
Structure Optimization ◽  
Limn2o4 Spinel ◽  
First Principles Study ◽  
Spinel Oxides

First-principles study of native defects in bulk Sm2CuO4 and its (001) surface structure

2018 ◽  
Vol 123 (16) ◽  
pp. 161504 ◽  
Author(s):  
Fubao Zheng ◽  
Qinfang Zhang ◽  
Qiangqiang Meng ◽  
Baolin Wang ◽  
Fengqi Song ◽  
...  
Keyword(s):  
Surface Structure ◽  
First Principles ◽  
Native Defects ◽  
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.

First principles study on surface structure and stability of alloyed cementite doped with Cr

2013 ◽  
Vol 100 ◽  
pp. 170-172 ◽  
Author(s):  
Yang Gao ◽  
Zhiqing Lv ◽  
Shuhua Sun ◽  
Minggui Qu ◽  
Zhongping Shi ◽  
...  
Keyword(s):  
Surface Structure ◽  
First Principles ◽  
Structure And Stability ◽  
First Principles Study ◽  
Alloyed Cementite

Surface structure effect on the magnetic anisotropy of Co/Pd (001) thin film: A first principles study

2015 ◽  
Vol 589 ◽  
pp. 252-257 ◽  
Author(s):  
Minyeong Je ◽  
Heechae Choi ◽  
Yubin Hwang ◽  
Kyung-Han Yun ◽  
Yong-Chae Chung
Keyword(s):  
Thin Film ◽  
Magnetic Anisotropy ◽  
Surface Structure ◽  
First Principles ◽  
Structure Effect ◽  
First Principles Study
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