scholarly journals Structure and electronic properties of iron oxide clusters: A first-principles study

2009 ◽  
Vol 80 (8) ◽  
Author(s):  
Sinhué López ◽  
A. H. Romero ◽  
J. Mejía-López ◽  
J. Mazo-Zuluaga ◽  
J. Restrepo
Keyword(s):  
Iron Oxide ◽  
Electronic Properties ◽  
First Principles ◽  
First Principles Study

First-principles study of two-dimensional bilayer GaN: structure, electronic properties and temperature effect

2019 ◽  
Vol 58 (SC) ◽  
pp. SCCB35 ◽  
Author(s):  
Tomoe Yayama ◽  
Anh Khoa Augustin Lu ◽  
Tetsuya Morishita ◽  
Takeshi Nakanishi
Keyword(s):  
Temperature Effect ◽  
Electronic Properties ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Study

Geometric, electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters: A first-principles study

2021 ◽  
Author(s):  
Wei-Feng Xie ◽  
Hao-Ran Zhu ◽  
Shi-Hao Wei
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Inverse Design ◽  
Functional Theory ◽  
First Principles Study

The structural evolutions and electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters are investigated by using the first$-$principles methods based on density functional theory (DFT). We use Inverse design of materials by...

A First-Principles Study of Impurity-Enhanced Adhesion and Lubricity of Graphene on Iron Oxide Surface

2021 ◽  
Vol 125 (7) ◽  
pp. 4310-4321
Author(s):  
Huong T. T. Ta ◽  
A. Kiet Tieu ◽  
Hongtao Zhu ◽  
Haibo Yu ◽  
Nam V. Tran
Keyword(s):  
Iron Oxide ◽  
First Principles ◽  
Oxide Surface ◽  
First Principles Study

First-principles study of cobalt silicide nanosheet and nanotubes: Stability and electronic properties

2009 ◽  
Vol 41 (10) ◽  
pp. 1795-1799 ◽  
Author(s):  
Tao He ◽  
Hongyu Zhang ◽  
Zhenhai Wang ◽  
Xuejuan Zhang ◽  
Zexiao Xi ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Cobalt Silicide ◽  
First Principles Study

First principles study of the electronic properties of twinned SiC nanowires

2010 ◽  
Vol 13 (1) ◽  
pp. 185-191 ◽  
Author(s):  
Zhiguo Wang ◽  
Shengjie Wang ◽  
Chunlai Zhang ◽  
Jingbo Li
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
First Principles Study ◽  
Sic Nanowires

First-Principles Study of Iron Oxide Polytypes: Comparison of GGA+Uand Hybrid Functional Method

2014 ◽  
Vol 119 (1) ◽  
pp. 556-562 ◽  
Author(s):  
Taedaehyeong Eom ◽  
Hyung-Kyu Lim ◽  
William A. Goddard ◽  
Hyungjun Kim
Keyword(s):  
Iron Oxide ◽  
First Principles ◽  
Functional Method ◽  
Hybrid Functional ◽  
First Principles Study
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