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

Gaili Sun; Yuanyuan Li; Xinxin Zhao; Jianbao Wu; Lili Wang; Yiming Mi

doi:10.1039/c5ra23996f

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

Physica B Condensed Matter ◽

10.1016/j.physb.2010.09.039 ◽

2010 ◽

Vol 405 (24) ◽

pp. 4948-4950 ◽

Cited By ~ 5

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

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Tuning the electronic and optical properties of phosphorene by transition-metal and nonmetallic atom co-doping

RSC Advances ◽

10.1039/c5ra22004a ◽

2016 ◽

Vol 6 (13) ◽

pp. 10919-10929 ◽

Cited By ~ 27

Author(s):

Long-Juan Kong ◽

Guang-Hua Liu ◽

Yu-Jun Zhang

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Transition Metal ◽

First Principles ◽

Density Functional ◽

First Principles Calculations ◽

Functional Theory ◽

Electronic And Optical Properties ◽

Co Doping ◽

Co Doped

The electronic and optical properties of phosphorene co-doped with vanadium and non-metallic atoms (B, C, N and O) are investigated by employing first-principles calculations based on density functional theory.

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Enhanced Ultraviolet Damage Resistance in Magnesium Doped Lithium Niobate Crystals through Zirconium Co-Doping

Materials ◽

10.3390/ma14041017 ◽

2021 ◽

Vol 14 (4) ◽

pp. 1017

Author(s):

Tengfei Kong ◽

Yi Luo ◽

Weiwei Wang ◽

Hanxiao Kong ◽

Zhiqin Fan ◽

...

Keyword(s):

First Principles ◽

Ultraviolet Region ◽

First Principles Calculations ◽

Damage Resistance ◽

Optical Damage ◽

Co Doping ◽

Excellent Candidate ◽

Ultraviolet Damage ◽

Lithium Niobate Crystals ◽

Co Doped

MgO-doped LiNbO3 (LN:Mg) is famous for its high resistance to optical damage, but this phenomenon only occurs in visible and infrared regions, and its photorefraction is not decreased but enhanced in ultraviolet region. Here we investigated a series of ZrO2 co-doped LN:Mg (LN:Mg,Zr) regarding their ultraviolet photorefractive properties. The optical damage resistance experiment indicated that the resistance against ultraviolet damage of LN:Mg was significantly enhanced with increased ZrO2 doping concentration. Moreover, first-principles calculations manifested that the enhancement of ultraviolet damage resistance for LN:Mg,Zr was mainly determined by both the increased band gap and the reduced ultraviolet photorefractive center O2−/−. So, LN:Mg,Zr crystals would become an excellent candidate for ultraviolet nonlinear optical material.

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

Journal of Computational Chemistry ◽

10.1002/jcc.21711 ◽

2010 ◽

Vol 32 (7) ◽

pp. 1298-1302 ◽

Cited By ~ 3

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

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Doped graphenes as anodes with large capacity for lithium-ion batteries

Journal of Materials Chemistry A ◽

10.1039/c6ta04350j ◽

2016 ◽

Vol 4 (35) ◽

pp. 13407-13413 ◽

Cited By ~ 35

Author(s):

Liujiang Zhou ◽

Z. F. Hou ◽

Bo Gao ◽

Thomas Frauenheim

Keyword(s):

Lithium Ion Batteries ◽

First Principles ◽

Lithium Ion ◽

Doping Effect ◽

Chemical Doping ◽

First Principles Calculations ◽

Large Capacity ◽

And Diffusion ◽

Li Storage

To understand the chemical doping effect on the lithium (Li) storage of graphene, we have performed first-principles calculations to study the adsorption and diffusion of Li adatoms on boron (B)- and nitrogen (N)-doped graphenes, which include individual and paired B (and N) dopants in graphene.

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