scholarly journals Half-Metallic Ferromagnetism in Chalcopyrite (AlGaMn)P2Alloys

2015 ◽  
Vol 2015 ◽  
pp. 1-7
Author(s):  
Byung-Sub Kang ◽  
Kwang-Pyo Chae ◽  
Haeng-Ki Lee
Keyword(s):  
Magnetic Properties ◽  
Strong Interaction ◽  
Magnetic Moment ◽  
First Principles ◽  
First Principles Calculations ◽  
Half Metallic ◽  
Spin Polarized ◽  
Mn Doped ◽  
Metallic Ferromagnetism ◽  
Half Metallic Ferromagnetism

We studied the electronic and magnetic properties of (Al1−yMny)GaP2(Ga-rich) and Al(Ga1−yMny)P2(Al-rich) withy = 0.03125, 0.0625, 0.09375, and 0.125 by using the first-principles calculations. The ferromagnetic Mn-doped AlGaP2chalcopyrite is the most energetically favorable one. The spin polarized Al(GaMn)P2state (Al-rich system) is more stable than spin polarized (AlMn)GaP2state (Ga-rich) with the magnetic moment of 3.8 μB/Mn. The Mn-doped AlGaP2yields strong half-metallic ground states. The states of host Al, Ga, or P atoms at the Fermi level are mainly a P-3pcharacter, which mediates a strong interaction between the Mn-3dand P-3pstates.

scholarly journals Pressure dependent half-metallic ferromagnetism in inverse Heusler alloy Fe2CoAl: a DFT+U calculations

RSC Advances ◽  
2020 ◽  
Vol 10 (73) ◽  
pp. 44633-44640
Author(s):  
D. P. Rai ◽  
Lalrinkima ◽  
Lalhriatzuala ◽  
L. A. Fomin ◽  
I. V. Malikov ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Curie Temperature ◽  
First Principles ◽  
Heusler Alloy ◽  
Computational Method ◽  
Half Metallic ◽  
Electronic And Magnetic Properties ◽  
Full Heusler ◽  
Metallic Ferromagnetism ◽  
Half Metallic Ferromagnetism

We report the electronic and magnetic properties along with the Curie temperature (TC) of the inverse full Heusler alloy (HA) Fe2CoAl obtained using the first-principles computational method.

Half-Metallic Ferromagnetism in MgS by Doping with Sp-Element: A First-Principles Calculations

2013 ◽  
Vol 665 ◽  
pp. 22-28 ◽  
Author(s):  
Moovendran Yogeswari ◽  
Rajagopalan Umamaheswari ◽  
G. Kalpana
Keyword(s):  
First Principles ◽  
Partial Density ◽  
Full Potential ◽  
Local Spin Density Approximation ◽  
First Principles Calculations ◽  
Electronic Band ◽  
Half Metallic ◽  
Exchange Correlation ◽  
Metallic Ferromagnetism ◽  
Half Metallic Ferromagnetism

The first-principles calculations using full potential linearized augmented plane wave method (FP-LAPW) was performed to determine the influence of dopants (N, P, As and Sb) on the electronic structure of MgS in the rock salt structure. In the present work both local spin density approximation (LSDA) and generalized gradient approximation (GGA) were used for exchange correlation potential functional. Among the group V elements N-doping alone induce half-metallic ferromagnetism in MgS host with a magnetic moment of 1.00 μB/f.u. Total energy calculations show that ferromagnetic state is more stable than non-magnetic state in all the compounds. The ground state properties such as equilibrium lattice constant, bulk modulus and bond length were calculated. The spin polarized electronic band structure, total and partial density of states calculations were carried out to study the origin of half-metallic ferromagnetism in these compounds. The difference between two exchange-correlation functions is also analyzed.

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