Energetics of Al doping and intrinsic defects in monoclinic and cubic zirconia: First-principles calculations

2009 ◽  
Vol 80 (11) ◽  
Author(s):  
C. Århammar ◽  
C. Moysés Araújo ◽  
Rajeev Ahuja
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Al Doping ◽  
Intrinsic Defects ◽  
Cubic Zirconia

scholarly journals Intrinsic Defects in LiMn2O4: First-Principles Calculations

ACS Omega ◽  
2021 ◽  
Author(s):  
Xu Li ◽  
Jianchuan Wang ◽  
Shiwei Zhang ◽  
Lixian Sun ◽  
Weibin Zhang ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Intrinsic Defects

First-principles calculations of intrinsic defects inAl2O3

2003 ◽  
Vol 68 (8) ◽  
Author(s):  
Katsuyuki Matsunaga ◽  
Tomohito Tanaka ◽  
Takahisa Yamamoto ◽  
Yuichi Ikuhara
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Intrinsic Defects

scholarly journals First-principles study on the effects of N and Al doping on the mechanical properties and electronic structures of TiC

RSC Advances ◽  
2020 ◽  
Vol 10 (60) ◽  
pp. 36295-36302
Author(s):  
Zhinan Cao ◽  
Na Jin ◽  
Jinwen Ye ◽  
Xu Du ◽  
Ying Liu
Keyword(s):  
Mechanical Properties ◽  
Electronic Structure ◽  
Plane Wave ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculations ◽  
Al Doping ◽  
First Principles Study

First-principles calculations are carried out by DFT within the CASTEP plane wave code to investigate the mechanical properties and electronic structure of N and Al doped TiC.

First-principles study of intrinsic defects in formamidinium lead triiodide perovskite solar cell absorbers

2018 ◽  
Vol 20 (10) ◽  
pp. 6800-6804 ◽  
Author(s):  
Na Liu ◽  
ChiYung Yam
Keyword(s):  
Solar Cell ◽  
Band Gap ◽  
First Principles ◽  
Perovskite Solar Cell ◽  
Deep Levels ◽  
First Principles Calculations ◽  
Intrinsic Defects ◽  
First Principles Study ◽  
Recombination Centers

Based on first-principles calculations, the intrinsic defects in FAPbI3 are investigated systematically. It is found that antisites FAI and IFA create deep levels in the band gap which can act as recombination centers.

Role of intrinsic defects in ferromagnetism of SnO2 : First-principles calculations

2009 ◽  
Vol 247 (2) ◽  
pp. 444-448 ◽  
Author(s):  
Hongxia Wang ◽  
Yu Yan ◽  
Kai Li ◽  
Xiaobo Du ◽  
Zhihuan Lan ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Intrinsic Defects

scholarly journals Intrinsic defects in a photovoltaic perovskite variant Cs2SnI6

2015 ◽  
Vol 17 (29) ◽  
pp. 18900-18903 ◽  
Author(s):  
Zewen Xiao ◽  
Yuanyuan Zhou ◽  
Hideo Hosono ◽  
Toshio Kamiya
Keyword(s):  
Electrical Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Intrinsic Defects

The intrinsic defects in pure Cs2SnI6 and their effects on electrical properties were studied by first-principles calculations.

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