scholarly journals A comprehensive picture in the view of atomic scale on piezoelectricity of ZnO tunnel junctions: The first principles simulation

AIP Advances ◽  
2016 ◽  
Vol 6 (6) ◽  
pp. 065217 ◽  
Author(s):  
Genghong Zhang ◽  
Weijin Chen ◽  
Jia Zhu ◽  
Gelei Jiang ◽  
Qiang Sheng ◽  
...  
Keyword(s):  
First Principles ◽  
Tunnel Junctions ◽  
Atomic Scale ◽  
Comprehensive Picture

First Principles Study of Atomic-Scale Al2O3 Films as Insulators for Magnetic Tunnel Junctions

2000 ◽  
Vol 39 (Part 2, No. 5B) ◽  
pp. L479-L481 ◽  
Author(s):  
Noriko Watari ◽  
Mineo Saito ◽  
Hisanao Tsuge ◽  
Osamu Sugino ◽  
Shuhei Ohnishi
Keyword(s):  
First Principles ◽  
Tunnel Junctions ◽  
Magnetic Tunnel Junctions ◽  
Atomic Scale ◽  
First Principles Study ◽  
Al2o3 Films

Magnetism of semiconductor-based magnetic tunnel junctions under electric field from first principles

2009 ◽  
Vol 94 (25) ◽  
pp. 252102 ◽  
Author(s):  
Erjun Kan ◽  
Hongjun Xiang ◽  
Jinlong Yang ◽  
Myung-Hwan Whangbo
Keyword(s):  
Electric Field ◽  
First Principles ◽  
Tunnel Junctions ◽  
Magnetic Tunnel Junctions

scholarly journals Preferential proton conduction along a three-dimensional dopant network in yttrium-doped barium zirconate: a first-principles study

2018 ◽  
Vol 6 (45) ◽  
pp. 22721-22730 ◽  
Author(s):  
Kazuaki Toyoura ◽  
Weijie Meng ◽  
Donglin Han ◽  
Tetsuya Uda
Keyword(s):  
First Principles ◽  
Three Dimensional ◽  
Proton Conduction ◽  
Atomic Scale ◽  
Barium Zirconate ◽  
First Principles Calculations ◽  
First Principles Study

The atomic-scale picture of proton conduction in highly doped barium zirconate has theoretically been clarified using first-principles calculations.

scholarly journals Atomic-Scale Understanding of Structure and Properties of Complex Pyrophosphate Crystals by First-Principles Calculations

2019 ◽  
Vol 9 (5) ◽  
pp. 840 ◽  
Author(s):  
Redouane Khaoulaf ◽  
Puja Adhikari ◽  
Mohamed Harcharras ◽  
Khalid Brouzi ◽  
Hamid Ez-Zahraouy ◽  
...  
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Atomic Scale ◽  
Functional Theory ◽  
Local Structures ◽  
Cationic Group ◽  
Metallic Cations ◽  
Bonding And Bridging ◽  
Open Question

The electronic structure and mechanical and optical properties of five pyrophosphate crystals with very complex structures are studied by first principles density functional theory calculations. The results show the complex interplay of the minor differences in specific local structures and compositions can result in large differences in reactivity and interaction that are rare in other classes of inorganic crystals. These are discussed by dividing the pyrophosphate crystals into three structural units. H2P2O7 is the most important and dominating unit in pyrophosphates. The other two are the influential cationic group with metals and water molecules. The strongest P-O bond in P2O5 is the strongest bond for crystal cohesion, but O-H and N-H bonds also play an important part. Different type of bonding between O and H atoms such as O-H, hydrogen bonding, and bridging bonds are present. Metallic cations such as Mg, Zn, and Cu form octahedral bonding with O. The water molecule provides the unique H∙∙∙O bonds, and metallic elements can influence the structure and bonding to a certain extent. The two Cu-containing phosphates show the presence of narrow metallic bands near the valence band edge. All this complex bonding affects their physical properties, indicating that fundamental understanding remains an open question.

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