N–Mg dual-acceptor co-doping in CuCrO2 studied by first-principles calculations

2016 ◽  
Vol 380 (45) ◽  
pp. 3861-3865 ◽  
Author(s):  
Ying Xu ◽  
Guo-Zheng Nie ◽  
Daifeng Zou ◽  
Jing-Wu Tang ◽  
Zhimin Ao
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Co Doping

Effect of native defects and Co doping on ferromagnetism in HfO2: First-principles calculations

2010 ◽  
Vol 32 (7) ◽  
pp. 1298-1302 ◽  
Author(s):  
Chong Han ◽  
Shi-Shen Yan ◽  
Xue-Ling Lin ◽  
Shu-Jun Hu ◽  
Ming-Wen Zhao ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Native Defects ◽  
Co Doping

Quantum-chemical study of nitrogen and magnesium co-doping in α-Cr2O3

2016 ◽  
Vol 30 (14) ◽  
pp. 1650219
Author(s):  
Soraya Jácome ◽  
Arvids Stashans
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
First Principles Calculations ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Text Type ◽  
Co Doping ◽  
The Density Functional Theory

Study of corundum-type chromium oxide ([Formula: see text]-Cr2O3) crystal doped with the nitrogen and magnesium impurities has been carried out through the use of first-principles calculations based on the density functional theory (DFT) and generalized gradient approximation (GGA). Three cases corresponding different impurity–impurity distances have been considered. Structural, electronic and magnetic properties have been studied for all co-doping cases. The [Formula: see text]-type electrical conductivity was found when distance between the Mg and N atoms is equal to 4.10 Å. The results obtained are consistent with the available experimental data.

First-principles investigation of the effects of Ni and Y co-doped on destabilized MgH2

RSC Advances ◽  
2016 ◽  
Vol 6 (28) ◽  
pp. 23110-23116 ◽  
Author(s):  
Gaili Sun ◽  
Yuanyuan Li ◽  
Xinxin Zhao ◽  
Jianbao Wu ◽  
Lili Wang ◽  
...  
Keyword(s):  
First Principles ◽  
Doping Effect ◽  
First Principles Calculations ◽  
Co Doping ◽  
Co Doped

The Ni and Y co-doping effect on the structural stabilities and dehydrogenation properties of destabilized MgH2 was studied by first-principles calculations.

Alkaline-Earth and Rare-Earth Elements and Oxygen Vacancy in BaTiO3: Analyses by First-Principles Calculations and EXAFS

2011 ◽  
Vol 485 ◽  
pp. 23-26 ◽  
Author(s):  
Atsushi Honda ◽  
Shin'ichi Higai ◽  
Takafumi Okamoto ◽  
Noriyuki Inoue ◽  
Yasuhiro Motoyoshi ◽  
...  
Keyword(s):  
Rare Earth ◽  
Oxygen Vacancy ◽  
First Principles ◽  
Alkaline Earth ◽  
First Principles Calculations ◽  
Atomic Structures ◽  
Co Doping ◽  
Structural Environment ◽  
Experimental Approaches ◽  
X Ray Absorption

We performed first-principles calculations to examine the interaction among rare-earth (RE), alkaline-earth (AE) elements and oxygen vacancy (VO) in BaTiO3, in order to clarify the combined effects of VO trapping by two different elements. It was found that there is a synergistic effect of VO trapping by RE at Ba site and AE at Ti site, so that the co-doping is effective to improve insulating reliability of BaTiO3. We also verified that the local atomic structures around dopants obtained by calculations well agree with that obtained experimentally by extended X-ray absorption fine structure (EXAFS) analyses. The present work is the first one to clarify the structural environment around dopants including VO by both theoretical and experimental approaches.

First principles calculations of N:H co-doping effect on energy gap narrowing ofZnO

2010 ◽  
Vol 405 (24) ◽  
pp. 4948-4950 ◽  
Author(s):  
Genhua Ji ◽  
Zhengbin Gu ◽  
Minghui Lu ◽  
Jian Zhou ◽  
Shantao Zhang ◽  
...  
Keyword(s):  
First Principles ◽  
Energy Gap ◽  
Doping Effect ◽  
First Principles Calculations ◽  
Co Doping

Anions (N,S) mono-doping and co-doping influences on electronic structures and optical properties of InNbO4

2016 ◽  
Vol 30 (10) ◽  
pp. 1650060 ◽  
Author(s):  
Haifeng Shi ◽  
Changping Zhou ◽  
Chengliang Zhang ◽  
Enjia Ye
Keyword(s):  
Optical Properties ◽  
Valence Band ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Co Doping ◽  
Light Region ◽  
The Individual

In this paper, the electronic structures and optical properties of N-doped, S-doped and N/S-codoped InNbO4 were systematically investigated by first-principles calculations based on density functional theory (DFT). As for N-doped InNbO4, the acceptor N-[Formula: see text] states would introduce on the upper edge of the valence band (O-[Formula: see text]). While S-[Formula: see text] states would mix with O-[Formula: see text] states when O atom was replaced by S atom in InNbO4. As for N/S-codoped InNbO4, N-[Formula: see text] states mixed with S-[Formula: see text] states above the valence band, resulting in the energy bandgap further narrower in contrast to those of the individual N(S)-doped InNbO4. The optical absorption edge of N/S-codoped InNbO4 displayed an obvious redshift and was successfully extended to visible light region due to the synergistic effect of N/S co-doping. This research proposed that N/S co-doping was a promising method to improve the photocatalytic properties of InNbO4.

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