Energetics and kinetics of Cu atoms and clusters on the Si(111)-7 × 7 surface: first-principles calculations

2016 ◽  
Vol 18 (27) ◽  
pp. 18549-18554 ◽  
Author(s):  
Xiao-Yan Ren ◽  
Chun-Yao Niu ◽  
Wei-Guang Chen ◽  
Ming-Sheng Tang ◽  
Jun-Hyung Cho
Keyword(s):  
Thin Film ◽  
Crystal Growth ◽  
First Principles ◽  
Self Assembly ◽  
Catalytic Reactions ◽  
Semiconductor Surface ◽  
First Principles Calculations ◽  
Metal Atoms ◽  
Thin Film Epitaxy ◽  
Kinetics Of

Exploring the properties of noble metal atoms and nano- or subnano-clusters on the semiconductor surface is of great importance in many surface catalytic reactions, self-assembly processes, crystal growth, and thin film epitaxy.

scholarly journals Spin Polarization Properties of Pentagonal PdSe2 Induced by 3D Transition-Metal Doping: First-Principles Calculations

Materials ◽  
2018 ◽  
Vol 11 (11) ◽  
pp. 2339 ◽  
Author(s):  
Xiuwen Zhao ◽  
Bin Qiu ◽  
Guichao Hu ◽  
Weiwei Yue ◽  
Junfeng Ren ◽  
...  
Keyword(s):  
Transition Metal ◽  
Spin Polarization ◽  
First Principles ◽  
Magnetic Moments ◽  
First Principles Calculations ◽  
Density Distributions ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Theoretical Investigations ◽  
Densities Of States

The electronic structure and spin polarization properties of pentagonal structure PdSe2 doped with transition metal atoms are studied through first- principles calculations. The theoretical investigations show that the band gap of the PdSe2 monolayer decreases after introducing Cr, Mn, Fe and Co dopants. The projected densities of states show that p-d orbital couplings between the transition metal atoms and PdSe2 generate new spin nondegenerate states near the Fermi level which make the system spin polarized. The calculated magnetic moments, spin density distributions and charge transfer of the systems suggest that the spin polarization in Cr-doped PdSe2 will be the biggest. Our work shows that the properties of PdSe2 can be modified by doping transition metal atoms, which provides opportunity for the applications of PdSe2 in electronics and spintronics.

scholarly journals Manipulating intrinsic behaviors of graphene by substituting alkaline earth metal atoms in its structure

RSC Advances ◽  
2017 ◽  
Vol 7 (27) ◽  
pp. 16360-16370 ◽  
Author(s):  
Muhammad Rafique ◽  
Yong Shuai ◽  
He-Ping Tan ◽  
Muhammad Hassan
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Monolayer Graphene ◽  
Alkaline Earth Metal ◽  
First Principles Calculations ◽  
Metal Atoms

In this paper, the structural, electronic, magnetic and optical properties of alkaline earth metal (AEM) atom-doped monolayer graphene are investigated using first-principles calculations.

scholarly journals Thermodynamics and kinetics of ordered and disordered Cu/Au alloys from first principles calculations

2019 ◽  
Vol 809 ◽  
pp. 151615 ◽  
Author(s):  
Shubham Pandey ◽  
Robert J. Koch ◽  
Guangfang Li ◽  
Scott T. Misture ◽  
Hui Wang ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Thermodynamics And Kinetics ◽  
Kinetics Of

Crystal Growth and First-Principles Calculations of the Mid-IR Laser Crystal Dy3+:PbGa2S4

2020 ◽  
Vol 20 (2) ◽  
pp. 845-850
Author(s):  
Changbao Huang ◽  
Youbao Ni ◽  
Haixin Wu ◽  
Zhenyou Wang ◽  
Pengfei Jiang ◽  
...  
Keyword(s):  
Crystal Growth ◽  
First Principles ◽  
Laser Crystal ◽  
First Principles Calculations ◽  
Ir Laser

scholarly journals Island Nucleation in Thin-Film Epitaxy: A First-Principles Investigation

2000 ◽  
Vol 84 (23) ◽  
pp. 5371-5374 ◽  
Author(s):  
Kristen A. Fichthorn ◽  
Matthias Scheffler
Keyword(s):  
Thin Film ◽  
First Principles ◽  
Island Nucleation ◽  
Thin Film Epitaxy
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