Pis’ma v ZhETF, vol. 111, iss. 12, pp. 819 - 819

June 25

First-Principles study of magnetism and half-metallic properties

of the d⁰ quaternary heusler alloys BaNYO (Y = K, Rb and Cs)

S. Benatmane¹⁾, S. Cherid

Faculté des Sciences et techniques, Département des sciences et techniques, Université Abdelhamid Ibn Badis de Mostaganem,

27000 Mostaganem, Algérie

Laboratoire de Modélisation et Simulation en Sciences des Matériaux, Université Djillali Liabès de Sidi Bel-Abbès,

22000 Sidi Bel-Abbes, Algérie

Submitted 20 April 2020

Resubmitted 2 May 2020

Accepted 3 May 2020

DOI: 10.31857/S123456782012006X

First-principles theory was applied to investigate the

lattice constants, the magnetic and half-metallic behav-

electronic, elastic, magnetic, and half-metallic behaviors

iors of this compound have been discussed in detail. A

of the newly designed quaternary Heusler compounds

large half-metallic gaps of BaNYO (Y = K, Rb and Cs)

BaNYO (Y= K, Rb and Cs) without 3d transition metal

compounds of 0.95, 0.90 and 0.85 eV respectively have

elements. The elastic properties show that the investi-

been found in our work, which is nearly larger than in

gated compounds are ductile and anisotropic. The calcu-

any previous studies. Furthermore, the calculated nega-

lated results show that the compounds are half-metallic

tive formation energy and cohesive energy indicate that

with an integer magnetic moment of 2.00 µ_B at the equi-

these two alloys have good chemical stability. This the-

librium lattice parameter, with 100 % spin polarization

oretical investigation provides further insight into the

around the Fermi level, which follows the famous Slater-

application of BaNYO compounds as spintronic mate-

Pauling rule, M_tot = 16 - Z_t, where M_tot is the total

rials.

magnetic moment and Z_t is the total number of va-

Full text of the paper is published in JETP Letters

lence electrons. Based on its equilibrium and strained

journal. DOI: 10.1134/S0021364020120012

¹⁾e-mail: b.saadia@live.fr

Письма в ЖЭТФ том 111 вып. 11 - 12

2020

819

7^∗