Lithium doping and vacancy effects on the structural, electronic and magnetic properties of hexagonal boron nitride sheet: A first-principles calculation

Superlattices and Microstructures ◽

10.1016/j.spmi.2018.04.002 ◽

2018 ◽

Vol 118 ◽

pp. 185-195 ◽

Author(s):

Dorsa S. Fartab ◽

Amirhossein Ahmadkhan Kordbacheh

Keyword(s):

Magnetic Properties ◽

Boron Nitride ◽

First Principles ◽

Hexagonal Boron Nitride ◽

First Principles Calculation ◽

Electronic And Magnetic Properties ◽

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First-principles study of electronic and magnetic properties of nickel doped hexagonal boron nitride (h-BN)

The European Physical Journal B ◽

10.1140/epjb/e2020-10186-2 ◽

2020 ◽

Vol 93 (9) ◽

Author(s):

Nurapati Pantha ◽

Prakash Bissokarma ◽

Narayan Prasad Adhikari

Keyword(s):

Magnetic Properties ◽

Boron Nitride ◽

First Principles ◽

Hexagonal Boron Nitride ◽

Electronic And Magnetic Properties ◽

First Principles Study

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Electronic and magnetic control in fully-hydrogenated boron nitride

Journal of Theoretical and Computational Chemistry ◽

10.1142/s021963361750033x ◽

2017 ◽

Vol 16 (04) ◽

pp. 1750033 ◽

Author(s):

Yuan You

Keyword(s):

Magnetic Properties ◽

Boron Nitride ◽

Magnetic Materials ◽

Magnetic Moment ◽

Ground State ◽

First Principles ◽

First Principles Calculation ◽

Magnetic Control ◽

Charge Redistribution ◽

Electronic And Magnetic Properties

We investigate the effects of vacancies on the electronic and magnetic properties in fully-hydrogenated boron nitride sheet by performing first-principles calculation. Our results reveal that this sheet fosters magnetic materials with finite magnetic moment under certain vacancies. This phenomenon can be explained by the charge redistribution in which the unpaired electrons in bands determine the magnitude of magnetic moment and thus the ground state of the systems. The magnetic moment can be tuned from 0 to 2 by introducing different vacancies. This picture explicitly demonstrates that the type of vacancy plays an important role in determining nonmagnetic or magnetic materials of fully-hydrogenated boron nitride sheet, indicating their functionalities and possible applications in spintronics.

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First-principles calculation of the electronic and magnetic properties of Nd2Fe17−xMx (M=Si, Ga) solid solutions

Journal of Applied Physics ◽

10.1063/1.362303 ◽

1996 ◽

Vol 79 (8) ◽

pp. 5545 ◽

Author(s):

Ming-Zhu Huang ◽

W. Y. Ching

Keyword(s):

Magnetic Properties ◽

Solid Solutions ◽

First Principles ◽

First Principles Calculation ◽

Electronic And Magnetic Properties

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Effective modulating the electronic and magnetic properties of VI3 monolayer: A first-principles calculation

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2021.115079 ◽

2021 ◽

pp. 115079

Author(s):

Hui-min Guo ◽

Xu-li Wang ◽

Min Zhang ◽

Ye-hui Zhang ◽

Jin Lv ◽

...

Keyword(s):

Magnetic Properties ◽

First Principles ◽

First Principles Calculation ◽

Electronic And Magnetic Properties

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Tuning the Electronic and Magnetic Properties of Graphene Flake Embedded in Boron Nitride Nanoribbons with Transverse Electric Fields: First-Principles Calculations

ACS Omega ◽

10.1021/acsomega.9b00752 ◽

2019 ◽

Vol 4 (6) ◽

pp. 10293-10301 ◽

Author(s):

Zhaoyong Guan ◽

Shuang Ni ◽

Shuanglin Hu

Keyword(s):

Magnetic Properties ◽

Boron Nitride ◽

Electric Fields ◽

First Principles ◽

Transverse Electric ◽

First Principles Calculations ◽

Graphene Flake ◽

Electronic And Magnetic Properties ◽

Transverse Electric Fields ◽

Boron Nitride Nanoribbons

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Study of electronic and magnetic properties in 4felectron based cubic EuAlO3: a first-principles calculation

Physica Scripta ◽

10.1088/0031-8949/90/6/065803 ◽

2015 ◽

Vol 90 (6) ◽

pp. 065803 ◽

Author(s):

Sandeep ◽

D P Rai ◽

A Shankar ◽

M P Ghimire ◽

R Khenata ◽

...

Keyword(s):

Magnetic Properties ◽

First Principles ◽

First Principles Calculation ◽

Electronic And Magnetic Properties

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First principles calculation of the structural, electronic, and magnetic properties of Au-Pd atomic chains

10.1063/1.4917746 ◽

2015 ◽

Author(s):

Mudra R. Dave ◽

A. C. Sharma

Keyword(s):

Magnetic Properties ◽

First Principles ◽

First Principles Calculation ◽

Electronic And Magnetic Properties ◽

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Electronic and Magnetic Properties of Highly Disordered Fe-based Frank Kasper-Phases in View of First Principles Calculation and Experimental Study

Alloys and Intermetallic Compounds ◽

10.1201/9781315151618-7 ◽

2017 ◽

pp. 196-227

Author(s):

J. Cieslak ◽

J. Tobola

Keyword(s):

Experimental Study ◽

Magnetic Properties ◽

First Principles ◽

First Principles Calculation ◽

Electronic And Magnetic Properties

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Defect and impurity properties of hexagonal boron nitride: A first-principles calculation

Physical Review B ◽

10.1103/physrevb.86.245406 ◽

2012 ◽

Vol 86 (24) ◽

Author(s):

Bing Huang ◽

Hoonkyung Lee

Keyword(s):

Boron Nitride ◽

First Principles ◽

Hexagonal Boron Nitride ◽

First Principles Calculation

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Structural, Electronic, and Magnetic Properties of the Semifluorinated Boron Nitride Bilayer: A First-Principles Study

The Journal of Physical Chemistry C ◽

10.1021/jp311189a ◽

2013 ◽

Vol 117 (6) ◽

pp. 3114-3121 ◽

Author(s):

Yanli Wang ◽

Yi Ding

Keyword(s):

Magnetic Properties ◽

Boron Nitride ◽

First Principles ◽

Electronic And Magnetic Properties ◽

First Principles Study

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