First-principles calculations of optical transitions at native defects and impurities in ZnO

2018 ◽  
Author(s):  
Joel Varley ◽  
Anderson Janotti ◽  
Chris G. Van de Walle ◽  
John L. Lyons
Keyword(s):  
First Principles ◽  
Optical Transitions ◽  
First Principles Calculations ◽  
Native Defects ◽  
Defects And Impurities

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

Native defects and Pr impurities in orthorhombic CaTiO3 by first-principles calculations

2011 ◽  
Vol 406 (13) ◽  
pp. 2697-2702 ◽  
Author(s):  
Ailing Zhu ◽  
Jianchuan Wang ◽  
Dongdong Zhao ◽  
Yong Du
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Native Defects

Fundamental Interactions of Fe in Silicon: First-Principles Theory

2007 ◽  
Vol 131-133 ◽  
pp. 233-240 ◽  
Author(s):  
Stefan K. Estreicher ◽  
Mahdi Sanati ◽  
N. Gonzalez Szwacki
Keyword(s):  
First Principles ◽  
Activation Energies ◽  
Spin States ◽  
Hydrogen Passivation ◽  
First Principles Calculations ◽  
Native Defects ◽  
Fundamental Interactions ◽  
Recombination Centers

Interstitial iron and iron-acceptor pairs are well studied but undesirable defects in Si as they are strong recombination centers which resist hydrogen passivation. Thermal anneals often result in the precipitation of Fe. Relatively little information is available about the interactions between Fe and native defects or common impurities in Si. We present the results of first-principles calculations of Fe interactions with native defects (vacancy, self-interstitial) and common impurities such as C, O, H, or Fe. The goal is to understand the fundamental chemistry of Fe in Si, identify and characterize the type of complexes that occur. We predict the configurations, charge and spin states, binding and activation energies, and estimate the position of gap levels. The possibility of passivation is discussed.

Deep levels in cesium lead bromide from native defects and hydrogen

2021 ◽  
Vol 9 (12) ◽  
pp. 7491-7495
Author(s):  
Michael W. Swift ◽  
John L. Lyons
Keyword(s):  
First Principles ◽  
Radiative Recombination ◽  
Deep Levels ◽  
First Principles Calculations ◽  
Native Defects ◽  
Deep Defect ◽  
Lead Bromide ◽  
Defect Levels

First-principles calculations of CsPbBr3 find that bromine and hydrogen interstitials exhibit deep defect levels which may lead to non-radiative recombination.

Magneto-Optical Spectra of Copt3: Experiments and First Principles Calculations

1993 ◽  
Vol 313 ◽  
Author(s):  
D. Welter ◽  
J. Sticht ◽  
G.R. Harp ◽  
R.F.C. Farrow ◽  
R.F. Marks ◽  
...  
Keyword(s):  
First Principles ◽  
Kerr Effect ◽  
Electronic Transitions ◽  
Optical Kerr Effect ◽  
Optical Transitions ◽  
First Principles Calculations ◽  
Band Structure Calculations ◽  
Magneto Optical Kerr Effect ◽  
First Time ◽  
Structure Calculations

ABSTRACTThe Magneto-optical Kerr effect of CoPt3 ordered compounds and alloys is investigated experimentally and analyzed theoretically using first principles band structure calculations.The calculations confirm the experimental results and allow for the first time a detailed, bandstructure based interpretation of the electronic transitions leading to the well known strong uv peak at around 4eV. This feature can be unambiguously attributed to Magneto-optical transitions within the Pt p and d bands.

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