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

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.

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

RSC Advances ◽

10.1039/c5ra23996f ◽

2016 ◽

Vol 6 (28) ◽

pp. 23110-23116 ◽

Cited By ~ 9

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.

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Fundamental Interactions of Fe in Silicon: First-Principles Theory

Solid State Phenomena ◽

10.4028/www.scientific.net/ssp.131-133.233 ◽

2007 ◽

Vol 131-133 ◽

pp. 233-240 ◽

Cited By ~ 8

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.

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Improving the Quantum Capacitance of Graphene-Based Supercapacitors by the Doping and Co-Doping: First-Principles Calculations

ACS Omega ◽

10.1021/acsomega.9b01359 ◽

2019 ◽

Vol 4 (8) ◽

pp. 13209-13217 ◽

Cited By ~ 10

Author(s):

Qiang Xu ◽

Guangmin Yang ◽

Xiaofeng Fan ◽

Weitao Zheng

Keyword(s):

First Principles ◽

Quantum Capacitance ◽

First Principles Calculations ◽

Co Doping

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First-principles calculations of native defects in tin monoxide

Physical Review B ◽

10.1103/physrevb.74.195128 ◽

2006 ◽

Vol 74 (19) ◽

Cited By ~ 211

Author(s):

A. Togo ◽

F. Oba ◽

I. Tanaka ◽

K. Tatsumi

Keyword(s):

First Principles ◽

First Principles Calculations ◽

Native Defects ◽

Tin Monoxide

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

Key Engineering Materials ◽

10.4028/www.scientific.net/kem.485.23 ◽

2011 ◽

Vol 485 ◽

pp. 23-26 ◽

Cited By ~ 2

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.

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