scholarly journals Energetics of Mg, B, Cu, and Ti Atoms Adsorbed on the ZnO Polar Surfaces from First Principles

2011 ◽  
Vol 9 ◽  
pp. 199-205 ◽  
Author(s):  
Kazume Nishidate ◽  
Masayuki Hasegawa
Keyword(s):  
First Principles ◽  
Polar Surfaces

Interface coupling and charge doping in graphene on ferroelectric BiAlO3(0001) polar surfaces

2021 ◽  
Vol 23 (5) ◽  
pp. 3407-3416
Author(s):  
Jin Yuan ◽  
Jian-Qing Dai ◽  
Cheng Ke ◽  
Zi-Cheng Wei
Keyword(s):  
Dft Calculations ◽  
Hybrid System ◽  
First Principles ◽  
Doping Effect ◽  
Coupling Mechanism ◽  
Polarization Reversal ◽  
Interface Coupling ◽  
Polar Surfaces ◽  
Charge Doping

The interface coupling mechanism, charge doping effect, and effect of polarization reversal in the graphene/BiAlO3(0001) hybrid system are explored by first-principles DFT calculations.

First-principles study on the multiferroic BiFeO3 (0001) polar surfaces

2017 ◽  
Vol 392 ◽  
pp. 135-143 ◽  
Author(s):  
Jian-Qing Dai ◽  
Jie-Wang Xu ◽  
Jian-Hui Zhu
Keyword(s):  
First Principles ◽  
First Principles Study ◽  
Multiferroic Bifeo3 ◽  
Polar Surfaces

First-principles energy density and its applications to selected polar surfaces

1992 ◽  
Vol 45 (11) ◽  
pp. 6074-6088 ◽  
Author(s):  
N. Chetty ◽  
Richard M. Martin
Keyword(s):  
Energy Density ◽  
First Principles ◽  
Polar Surfaces

scholarly journals First-principles calculations of ZnO polar surfaces and N adsorption mechanism

2010 ◽  
Vol 59 (6) ◽  
pp. 4170
Author(s):  
Li Qi ◽  
Fan Guang-Han ◽  
Xiong Wei-Ping ◽  
Zhang Yong
Keyword(s):  
First Principles ◽  
Adsorption Mechanism ◽  
First Principles Calculations ◽  
Polar Surfaces

On the Faceting of Polar Ceramic Surfaces: Microscopy and Holography Studies of MGO(111) Surfaces

1996 ◽  
Vol 54 ◽  
pp. 366-367
Author(s):  
M. Gajdardziska-Josifovska ◽  
B. G. Frost ◽  
E. Völkl ◽  
L. F. Allard
Keyword(s):  
Electron Microscopy ◽  
High Vacuum ◽  
Ultra High Vacuum ◽  
Electron Holography ◽  
Flat Surfaces ◽  
Transmission Electron ◽  
Excess Surface ◽  
Polar Surfaces ◽  
Salt Structure ◽  
Crystallographic Planes

Polar surfaces are those crystallographic faces of ionically bonded solids which, when bulk terminated, have excess surface charge and a non-zero dipole moment perpendicular to the surface. In the case of crystals with a rock salt structure, {111} faces are the exemplary polar surfaces. It is commonly believed that such polar surfaces facet into neutral crystallographic planes to minimize their surface energy. This assumption is based on the seminal work of Henrich which has shown faceting of the MgO(111) surface into {100} planes giving rise to three sided pyramids that have been observed by scanning electron microscopy. These surfaces had been prepared by mechanical polishing and phosphoric acid etching, followed by Ar+ sputtering and 1400 K annealing in ultra-high vacuum (UHV). More recent reflection electron microscopy studies of MgO(111) surfaces, annealed in the presence of oxygen at higher temperatures, have revealed relatively flat surfaces stabilized by an oxygen rich reconstruction. In this work we employ a combination of optical microscopy, transmission electron microscopy, and electron holography to further study the issue of surface faceting.

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