Atomic structure and electronic properties ofNi3Al(111)and (011) surfaces

2007 ◽  
Vol 76 (4) ◽  
Author(s):  
L. Jurczyszyn ◽  
A. Krupski ◽  
S. Degen ◽  
B. Pieczyrak ◽  
M. Kralj ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Atomic Structure

scholarly journals Adjusting the electronic properties and contact types of graphene/F-diamane-like C4F2 van der Waals heterostructure: a first principles study

RSC Advances ◽  
2021 ◽  
Vol 11 (60) ◽  
pp. 37981-37987
Author(s):  
Thi-Nga Do ◽  
Son-Tung Nguyen ◽  
Cuong Q. Nguyen
Keyword(s):  
Electronic Properties ◽  
Atomic Structure ◽  
First Principles ◽  
Van Der Waals ◽  
First Principles Study ◽  
Van Der Waals Heterostructure

We perform a first principles study to investigate the atomic structure, electronic properties and contact types of the graphene/F-diamane-like C4F2 heterostructure.

Atomic structure, stability and electronic properties of S(Al2CuMg)/Al interface: A first-principles study

2018 ◽  
Vol 93 ◽  
pp. 329-337 ◽  
Author(s):  
Xingzhi Pang ◽  
Wenchao Yang ◽  
Jianbing Yang ◽  
Mingjun Pang ◽  
Yongzhong Zhan
Keyword(s):  
Electronic Properties ◽  
Atomic Structure ◽  
First Principles ◽  
Structure Stability ◽  
First Principles Study

FIRST-PRINCIPLES STUDY OF STRUCTURES AND ELECTRONIC PROPERTIES FOR NITRIDE-DOPED ALUMINUM CLUSTERS

2005 ◽  
Vol 19 (15n17) ◽  
pp. 2380-2385 ◽  
Author(s):  
BAOLIN WANG ◽  
DALING SHI ◽  
XIAOSHUANG CHEN ◽  
GUANGHOU WANG ◽  
JIJUN ZHAO
Keyword(s):  
Genetic Algorithm ◽  
Electronic Properties ◽  
Atomic Structure ◽  
Ground State ◽  
First Principles ◽  
Cluster Size ◽  
Aluminum Clusters ◽  
Structural And Electronic Properties ◽  
Ground State Structures ◽  
Homo Lumo

By using Gaussian98 package at BPW91 6-31g(d,p) level combined a genetic algorithm (GA) simulation, we have studied the lowest energy structural and electronic properties of the Al n N ( n =2-13) clusters. The ground-state structures, the charge transfers from Al to N site, HOMO-LUMO gap and the covalent, ionic and metallic nature with cluster size and atomic structure are investigated. Al 7 N , Al 9 N and Al 12 N cluster is found particularly stable among the Al n N clusters.

Ag 10 Ti 28 ‐Oxo Cluster Containing Single‐Atom Silver Sites: Atomic Structure and Synergistic Electronic Properties

2019 ◽  
Vol 58 (32) ◽  
pp. 10932-10935 ◽  
Author(s):  
Shuai Chen ◽  
Zhe‐Ning Chen ◽  
Wei‐Hui Fang ◽  
Wei Zhuang ◽  
Lei Zhang ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Atomic Structure ◽  
Single Atom

Atomic structure and electronic properties of the ?37(610) and ?29(520) [001] tilt grain boundaries in Ge

1995 ◽  
Vol 2 (3) ◽  
Author(s):  
S. Ruvimov ◽  
J. Heydenreich ◽  
R. Scholz ◽  
K. Scheerschmidt ◽  
N.I. Bochkareva ◽  
...  
Keyword(s):  
Grain Boundaries ◽  
Electronic Properties ◽  
Atomic Structure

Mechanistic insights on the electronic properties and electronic/atomic structure aspects in orthorhombic SrVO3 thin films: XANES–EXAFS study

2017 ◽  
Vol 19 (9) ◽  
pp. 6397-6405 ◽  
Author(s):  
Aditya Sharma ◽  
Mayora Varshney ◽  
Weon Cheol Lim ◽  
Hyun-Joon Shin ◽  
Jitendra Pal Singh ◽  
...  
Keyword(s):  
Thin Films ◽  
Electronic Properties ◽  
Atomic Structure ◽  
Exafs Study

Distortion in the V–O6 octahedra is observed in SrVO3 thin films and leads to larder separation between bonding and anti-bonding d‖ orbitals.

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