Energetics of native defects in anatase TiO2: a hybrid density functional study

2016 ◽  
Vol 18 (43) ◽  
pp. 30040-30046 ◽  
Author(s):  
Adisak Boonchun ◽  
Pakpoom Reunchan ◽  
Naoto Umezawa
Keyword(s):  
Electronic Structures ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Anatase Tio2 ◽  
Functional Study ◽  
Native Defects ◽  
Density Functional Study ◽  
Hybrid Density Functional

The energetics and electronic structures of native defects in anatase TiO2 are comprehensively studied using hybrid density functional calculations.

scholarly journals Range-Separated Hybrid Density Functional Study of Organic Dye Sensitizers on Anatase TiO2 Nanowires

2014 ◽  
Vol 118 (42) ◽  
pp. 24776-24783 ◽  
Author(s):  
Hatice Ünal ◽  
Deniz Gunceler ◽  
Oğuz Gülseren ◽  
Şinasi Ellialtıoğlu ◽  
Ersen Mete
Keyword(s):  
Density Functional ◽  
Anatase Tio2 ◽  
Organic Dye ◽  
Functional Study ◽  
Tio2 Nanowires ◽  
Density Functional Study ◽  
Hybrid Density Functional

Tuning electronic structure of BaTiO3 for enhanced photocatalytic performance using cation-anion codoping: A first-principles study

2021 ◽  
Author(s):  
Yumeng Fo ◽  
Yanxia Ma ◽  
Hao Dong ◽  
Xin Zhou
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Photocatalytic Performance ◽  
Functional Study ◽  
Density Functional Study ◽  
First Principles Study ◽  
Hybrid Density Functional

Codoping with cation and anion is found to be an effective approach to tailor the electronic structures of semiconductor-based photocatalysts. In this work, a systematic hybrid density functional study has...

Density functional study on electronic structures and magnetic properties in (Cr, N) co-doped anatase TiO2

2019 ◽  
Vol 6 (11) ◽  
pp. 116332 ◽  
Author(s):  
Long Lin ◽  
Zhengguang Shi ◽  
Weiyang Yu ◽  
Hualong Tao ◽  
Jingtao Huang ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Anatase Tio2 ◽  
Functional Study ◽  
Density Functional Study ◽  
Co 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.

Sign in / Sign up

Export Citation Format

Share Document