First-Principles Calculation of structural, electronic and magnetic properties of half-Heusler LiCaC and NaCaC compounds

2014 ◽  
Vol 448 ◽  
pp. 256-259 ◽  
Author(s):  
R. Umamaheswari ◽  
D. Vijayalakshmi ◽  
G. Kalpana
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
First Principles Calculation ◽  
Electronic And Magnetic Properties

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

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

First-principles study on the electronic and magnetic properties of the Zn0.75Mo0.25M(M = S,Se,Te)

2016 ◽  
Vol 30 (19) ◽  
pp. 1650249 ◽  
Author(s):  
Zhu-Hua Yin ◽  
Jian-Min Zhang ◽  
Ke-Wei Xu
Keyword(s):  
Magnetic Properties ◽  
Fermi Level ◽  
First Principles ◽  
Atomic Radius ◽  
Band Gaps ◽  
First Principles Calculation ◽  
Spintronic Devices ◽  
Lattice Constants ◽  
Electronic And Magnetic Properties ◽  
Tetrahedral Crystal

The geometrical, electronic and magnetic properties of the Zn[Formula: see text]Mo[Formula: see text]M (M[Formula: see text]=[Formula: see text]S, Se and Te) have been studied by spin-polarized first-principles calculation. The optimized lattice constants of 5.535, 5.836 and 6.274 Å for M[Formula: see text]=[Formula: see text]S, Se and Te are related to the atomic radius of 1.09, 1.22 and 1.42 Å for S, Se and Te atoms, respectively. The Zn[Formula: see text]Mo[Formula: see text]M are magnetic half-metallic (HM) with the spin-down conventional band gaps of 2.899, 2.126 and 1.840 eV, while the HM band gaps of 0.393, 0.016 and 0.294 eV for M[Formula: see text]=[Formula: see text]S, Se and Te, respectively. At the Fermi level, the less than half-filled Mo-[Formula: see text] orbital hybridizated with the less M-[Formula: see text] orbital contributes only spin-up channel leading Zn[Formula: see text]Mo[Formula: see text]M an HM ferromagnetism. The tetrahedral crystal field formed by adjacent three Zn atoms and one M atom splits the spin-up channel (majority spin) of Mo-[Formula: see text] orbital into three-fold degenerate [Formula: see text] states at the Fermi level and double degenerate [Formula: see text] [Formula: see text] states below the Fermi level. The exchange splitting energies of the Zn[Formula: see text]Mo[Formula: see text]M are −2.611, −2.231 and −1.717 eV for M[Formula: see text]=[Formula: see text]S, Se and Te, respectively. The results provide an useful theoretical guidance for Zn[Formula: see text]Mo[Formula: see text]M applications in spintronic devices.

First-principles calculation of the structural, electronic, and magnetic properties of cubic perovskite Rb X F 3 ( X = Mn, V, Co, Fe)

2016 ◽  
Vol 25 (11) ◽  
pp. 117401 ◽  
Author(s):  
Muhammad Raza ur rehman Hashmi ◽  
Muhammad Zafar ◽  
M Shakil ◽  
Atif Sattar ◽  
Shabbir Ahmed ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
First Principles Calculation ◽  
Electronic And Magnetic Properties

Electronic and magnetic control in fully-hydrogenated boron nitride

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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