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

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.

Metallic and anti-metallic properties of strongly covalently bonded energetic AlN5 nitrides

2019 ◽  
Vol 21 (22) ◽  
pp. 12029-12035 ◽  
Author(s):  
Zhao Liu ◽  
Da Li ◽  
Yan Liu ◽  
Tian Cui ◽  
Fubo Tian ◽  
...  
Keyword(s):  
Energy Density ◽  
First Principles ◽  
High Hardness ◽  
High Energy ◽  
High Energy Density ◽  
First Principles Calculations ◽  
Covalently Bonded

Nitrogen-rich AlN5 with high energy density and high hardness has been predicted by the first principles calculations.

The Studies of ScB2 (0001) Surfaces from the First-Principles

2014 ◽  
Vol 989-994 ◽  
pp. 688-693
Author(s):  
Hui Zhao ◽  
Qian Han
Keyword(s):  
Energy Density ◽  
Total Energy ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Surface Structures ◽  
Charge Accumulation ◽  
Total Energy Density ◽  
Energy Density Functional

We conduct first-principles total-energy density functional calculations to study the ScB2 (0001) surfaces. The optimized surface structures and electronic properties are obtained. The results show that Sc-terminated surface is thermodynamically more favorable in most of range. The relaxations indicate that it is mainly localized within top three layers and it is less relaxation for Sc-terminated surface. The surface induced features in DOS disappear slowly for the B-terminated surface but vanish rapidly for the Sc-terminated surface. For the Sc-terminated surface, it shows strong metallic property. Simultaneously, both termination surfaces are found charge accumulation relative to the idea surface. Sc-B bonds are strengthened result in the outermost interface spacing are all contracted.

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

The intriguing question of anionic redox in high-energy density cathodes for Li-ion batteries

2016 ◽  
Vol 9 (3) ◽  
pp. 984-991 ◽  
Author(s):  
M. Saubanère ◽  
E. McCalla ◽  
J.-M. Tarascon ◽  
M.-L. Doublet
Keyword(s):  
Energy Density ◽  
Dft Calculations ◽  
First Principles ◽  
High Energy ◽  
High Energy Density ◽  
Atomic Charges ◽  
Li Ion Batteries ◽  
Redox Mechanism ◽  
Orbital Interactions ◽  
Li Ion

This paper aims to identify robust descriptors to rationalize the anionic redox mechanism in layered Li-rich TM-oxides using conceptual tools, such as atomic charges, orbital interactions and crystal orbital overlap populations (COOP), based on first-principles DFT calculations.

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