Native point defects and low p-doping efficiency in Mg2(Si,Sn) solid solutions: A hybrid-density functional study

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2020.157145 ◽

2021 ◽

Vol 853 ◽

pp. 157145 ◽

Author(s):

Byungki Ryu ◽

Eun-Ae Choi ◽

Sungjin Park ◽

Jaywan Chung ◽

Johannes de Boor ◽

...

Keyword(s):

Solid Solutions ◽

Point Defects ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Native Point Defects ◽

Hybrid Density Functional

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Energetics of native point defects in GaN: A density-functional study

Microelectronic Engineering ◽

10.1016/j.mee.2015.04.015 ◽

2015 ◽

Vol 147 ◽

pp. 51-54 ◽

Author(s):

Giacomo Miceli ◽

Alfredo Pasquarello

Keyword(s):

Point Defects ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Native Point Defects

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Hybrid density functional study of optically active Er3+ centers in GaN

physica status solidi (RRL) - Rapid Research Letters ◽

10.1002/pssr.201510269 ◽

2015 ◽

Vol 9 (12) ◽

pp. 722-725 ◽

Author(s):

Khang Hoang

Keyword(s):

Density Functional ◽

Optically Active ◽

Functional Study ◽

Density Functional Study ◽

Hybrid Density Functional

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Time-dependent density functional study on the excitation spectrum of point defects in semiconductors

physica status solidi (b) ◽

10.1002/pssb.201046254 ◽

2010 ◽

Vol 248 (6) ◽

pp. 1337-1346 ◽

Author(s):

Adam Gali

Keyword(s):

Excitation Spectrum ◽

Point Defects ◽

Density Functional ◽

Time Dependent ◽

Functional Study ◽

Density Functional Study ◽

Defects In Semiconductors ◽

Dependent Density

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A Hybrid Density Functional Study of O−O Bond Cleavage and Phenyl Ring Hydroxylation for a Biomimetic Non-Heme Iron Complex

Inorganic Chemistry ◽

10.1021/ic035395c ◽

2004 ◽

Vol 43 (10) ◽

pp. 3277-3291 ◽

Author(s):

Tomasz Borowski ◽

Arianna Bassan ◽

Per E. M. Siegbahn

Keyword(s):

Phenyl Ring ◽

Density Functional ◽

Bond Cleavage ◽

Iron Complex ◽

Heme Iron ◽

Functional Study ◽

Density Functional Study ◽

Non Heme Iron ◽

Hybrid Density Functional ◽

Ring Hydroxylation

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Electronic, magnetic and optical properties of C, N-doped TiO2 anatase: A hybrid density functional study

10.1063/1.5113233 ◽

2019 ◽

Author(s):

Pooja Basera ◽

Shikha Saini ◽

Ekta Arora ◽

Arunima Singh ◽

Saswata Bhattacharya

Keyword(s):

Optical Properties ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Tio2 Anatase ◽

Hybrid Density Functional

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Hybrid density functional study on the electronic structures and properties of P3HT-PbS and P3HT-CdS hybrid interface for photovoltaic applications

Journal of Computational Chemistry ◽

10.1002/jcc.25378 ◽

2018 ◽

Vol 39 (24) ◽

pp. 1990-1999

Author(s):

Thao P. Nguyen ◽

Ji Hoon Shim

Keyword(s):

Electronic Structures ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Structures And Properties ◽

Photovoltaic Applications ◽

Hybrid Interface ◽

Hybrid Density Functional

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Hybrid Density Functional Study on Plutonium Dioxide

Proceedings of the International Conference on Strongly Correlated Electron Systems (SCES2013) ◽

10.7566/jpscp.3.017034 ◽

2014 ◽

Author(s):

Hiroki Nakamura ◽

Masahiko Machida

Keyword(s):

Density Functional ◽

Functional Study ◽

Plutonium Dioxide ◽

Density Functional Study ◽

Hybrid Density Functional

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A Hybrid Density Functional Study of Zigzag and Chiral Si Nanotubes

Journal of Computational and Theoretical Nanoscience ◽

10.1166/jctn.2008.2487 ◽

2008 ◽

Vol 5 (4) ◽

pp. 464-475 ◽

Author(s):

Somilkumar J. Rathi ◽

Asok K. Ray

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Hybrid Density Functional

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Large Enhancement of Reactivity of Diels−Alder Reactions on a C(001)−(2×1) Surface: A Hybrid Density-Functional Study

The Journal of Physical Chemistry B ◽

10.1021/jp0028655 ◽

2001 ◽

Vol 105 (9) ◽

pp. 1813-1816 ◽

Author(s):

Yasuharu Okamoto

Keyword(s):

Density Functional ◽

Diels Alder ◽

Functional Study ◽

Density Functional Study ◽

Large Enhancement ◽

Hybrid Density Functional

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Hybrid density functional study of ligand coordination effects on the magnetic couplings and the dioxygen binding of the models of hemocyanin

International Journal of Quantum Chemistry ◽

10.1002/qua.21479 ◽

2007 ◽

Vol 107 (15) ◽

pp. 3103-3119 ◽

Author(s):

Yu Takano ◽

Kizashi Yamaguchi

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Ligand Coordination ◽

Magnetic Couplings ◽

Hybrid Density Functional

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