The Physics Society of Iran Iranian Journal of Physics Research 1682-6957 24 2 2024 08 22 The magnetic and half-metallic properties of the d0-quaternary Heusler alloys KYBX(Y=Ca or Sr, X=S or Se) in ab-initio approach The magnetic and half-metallic properties of the d0-quaternary Heusler alloys KYBX(Y=Ca or Sr, X=S or Se) in ab-initio approach 227 235 3498 10.47176/ijpr.24.4.51893 FA Maryam Eliasi Department of Physics, Shahrekord University, Shahrekord, Iran Ali Mokhtari Department of Physics, Shahrekord University, Shahrekord, Iran 0000-0001-6399-7117 Journal Article 2024 05 08 Heusler alloys have attracted much attention due to their unique electronic structure. Most of the research on the Heusler compounds to date, has involved structures that contain transition elements. Recently, quaternary Heusler compounds without the presence of transition metals have attracted attention both from an experimental and a theoretical point of view. We have applied the first-principle method to investigate the structural, electronic, and magnetic properties of the KYBX(Y=Ca or Sr, X=S or Se) quaternary Heusler compounds. The results of our calculations showed that these compounds are ferromagnetic. After examining the different arrangements of atoms in these compounds, it has been determined that the type I of these structures is the most stable configuration. The electronic properties of these alloys indicate that they have a magnetic moment of 2 μB and are magnetic semi-metals with 100% spin polarization at the Fermi level. Their semi-metallic property primarily originates from the p orbitals of B atoms. These compounds are suitable for spintronic applications. Heusler alloys have attracted much attention due to their unique electronic structure. Most of the research on the Heusler compounds to date, has involved structures that contain transition elements. Recently, quaternary Heusler compounds without the presence of transition metals have attracted attention both from an experimental and a theoretical point of view. We have applied the first-principle method to investigate the structural, electronic, and magnetic properties of the KYBX(Y=Ca or Sr, X=S or Se) quaternary Heusler compounds. The results of our calculations showed that these compounds are ferromagnetic. After examining the different arrangements of atoms in these compounds, it has been determined that the type I of these structures is the most stable configuration. The electronic properties of these alloys indicate that they have a magnetic moment of 2 μB and are magnetic semi-metals with 100% spin polarization at the Fermi level. Their semi-metallic property primarily originates from the p orbitals of B atoms. These compounds are suitable for spintronic applications. https://ijpr.iut.ac.ir/article_3498_fd9dcf1d146272bb05c490d790b6da52.pdf