Implementation of the relativistic effects on spin in first-principles electronic structure and magnetic property calculations

Using the first-principles calculation, it is found that the electronic structure, magnetic property and chemical activity of the C3N monolayer can be significantly changed by the C and N single vacancies. Thus, we explored the repairing of the C and N single vacancies in the C3N monolayer by the CO or NO molecules.

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First-principles study of electronic structure of Ce3+centres in alkaline-earth fluorides including spin-orbit and scalar relativistic effects

IOP Conference Series Materials Science and Engineering ◽

10.1088/1757-899x/80/1/012025 ◽

2015 ◽

Vol 80 ◽

pp. 012025 ◽

Cited By ~ 2

Author(s):

N V Popov ◽

E A Radzhabov ◽

A S Mysovsky

Keyword(s):

Electronic Structure ◽

First Principles ◽

Alkaline Earth ◽

Relativistic Effects ◽

Spin Orbit ◽

First Principles Study

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First-principles calculations of 5d atoms doped hexagonal-AlN sheets: Geometry, magnetic property and the influence of symmetry and symmetry-breaking on the electronic structure

Chinese Physics B ◽

10.1088/1674-1056/23/1/016801 ◽

2014 ◽

Vol 23 (1) ◽

pp. 016801 ◽

Cited By ~ 9

Author(s):

Zhao-Fu Zhang ◽

Tie-Ge Zhou ◽

Hai-Yang Zhao ◽

Xiang-Lei Wei

Keyword(s):

Electronic Structure ◽

Magnetic Property ◽

Symmetry Breaking ◽

First Principles ◽

First Principles Calculations

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The adsorption properties of CHx species on metal modified graphene

International Journal of Modern Physics B ◽

10.1142/s0217979218501539 ◽

2018 ◽

Vol 32 (12) ◽

pp. 1850153

Author(s):

Yanan Tang ◽

Zigang Shen ◽

Weiguang Chen ◽

Dalei Zhu ◽

Huadou Chai ◽

...

Keyword(s):

Electronic Structure ◽

Magnetic Property ◽

Gas Sensors ◽

First Principles ◽

Adsorption Properties ◽

First Principles Calculations ◽

Catalytic Materials ◽

Metal Atoms ◽

Modified Graphene

The adsorption geometries of CH[Formula: see text] species (x = 0, 1, 2, 3 and 4) on the metal embedded graphene (M–graphene) substrates and the change in electronic structure and magnetic property of systems are analyzed using the first-principles calculations. The calculated results show that the doped metal atoms can provide transferred electrons to neighboring carbon atoms at defective site and thus exhibit positive charges, as well as turning the adsorption sensing of M–graphene for detecting CH[Formula: see text] species. Compared with the adsorbed CH3, the adsorption of C, CH and CH2 species exhibit more stability ([Formula: see text]3.0 eV) on M–graphene. Besides, more stable C atom on M–graphene can effectively turn the magnetic property of systems as compared with other species. This result provides a useful reference for fabricating the functional metal–graphene complex as gas sensors and catalytic materials.

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