Electronic Structures of Carbon-Doped Hexagonal Boron Nitride Sheet: A Density-Functional Study

2014 ◽  
Author(s):  
Yoshitaka Fujimoto ◽  
Takashi Koretsune ◽  
Susumu Saito
Keyword(s):  
Boron Nitride ◽  
Electronic Structures ◽  
Density Functional ◽  
Hexagonal Boron Nitride ◽  
Functional Study ◽  
Density Functional Study ◽  
Carbon Doped

scholarly journals Formation and Physical Properties of h-BN Atomic Layers: A First-Principles Density-Functional Study

2017 ◽  
Vol 2017 ◽  
pp. 1-6 ◽  
Author(s):  
Yoshitaka Fujimoto
Keyword(s):  
Boron Nitride ◽  
Physical Properties ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Hexagonal Boron Nitride ◽  
Defect Size ◽  
Functional Study ◽  
Density Functional Study ◽  
The Relationship

Hexagonal boron nitride (h-BN) atomic layers have attracted much attention as a potential device material for future nanoelectronics, optoelectronics, and spintronics applications. This review aims to describe the recent works of the first-principles density-functional study on h-BN layers. We show physical properties induced by introduction of various kinds of defects in h-BN layers. We further discuss the relationship among the defect size, the strain, and the magnetic as well as the electronic properties.

Chemical and optical properties of carbon-doped TiO2: A density-functional study

2012 ◽  
Vol 100 (10) ◽  
pp. 102114 ◽  
Author(s):  
Jibao Lu ◽  
Ying Dai ◽  
Meng Guo ◽  
Lin Yu ◽  
Kangrong Lai ◽  
...  
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Doped Tio2 ◽  
Carbon Doped

scholarly journals Na-ion diffusion in a NASICON-type solid electrolyte: a density functional study

2016 ◽  
Vol 18 (39) ◽  
pp. 27226-27231 ◽  
Author(s):  
Kieu My Bui ◽  
Van An Dinh ◽  
Susumu Okada ◽  
Takahisa Ohno
Keyword(s):  
Density Functional Theory ◽  
Solid Electrolyte ◽  
Electronic Structures ◽  
Density Functional ◽  
Diffusion Mechanism ◽  
Functional Study ◽  
Ion Diffusion ◽  
Functional Theory ◽  
Density Functional Study ◽  
Nasicon Type

Based on density functional theory, we have systematically studied the crystal and electronic structures, and the diffusion mechanism of the NASICON-type solid electrolyte Na3Zr2Si2PO12.

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