TY - GEN
T1 - Modeling of half-Heusler compound NiMnSb within tight-binding approximation
AU - Sugiyanto,
AU - Majidi, Muhammad Aziz
AU - Nanto, D.
N1 - Publisher Copyright:
© 2017 Author(s).
PY - 2017/7/10
Y1 - 2017/7/10
N2 - Heusler compounds are families of magnetic materials with general stoichiometry of either X2YZ (full-Heusler compound) or XYZ (half-Heusler compound), with X and Y being transition metal elements, and Z a main-group element. Their various potentials for technology development make them be still relevant as a subject of both experimental and theoretical studies. Half-Heusler compounds are generally crystallized in the C1b-type structure. The magnetic moments of such materials may be predicted using Slater-Pauling rule, giving m = (Nvalence electrons - 18)μB per formula unit. However, this simple counting rule does not always work for all compounds in this group. This motivates us to perform a theoretical study to investigate the mechanism of magnetic moment formation microscopically. As a case study, we focus on NiMnSb, a particular half-Heusler compound, for which comparison between existing experimental results and theoretical predictions of its magnetic moment has not yet been quite convincing. We model the system by constructing a tight-binding-based Hamiltonian, incorporating Hubbard repulsive as well as spin-spin interactions for the electrons occupying the d-orbitals. We solve the model using Green's function approach, and treat the interaction terms within the mean-field approximation. At this stage, we aim to formulate the computational algorithm for the overall calculation process. Our final goal is to compute the total magnetic moment per unit cell of this system and compare it with available experimental data.
AB - Heusler compounds are families of magnetic materials with general stoichiometry of either X2YZ (full-Heusler compound) or XYZ (half-Heusler compound), with X and Y being transition metal elements, and Z a main-group element. Their various potentials for technology development make them be still relevant as a subject of both experimental and theoretical studies. Half-Heusler compounds are generally crystallized in the C1b-type structure. The magnetic moments of such materials may be predicted using Slater-Pauling rule, giving m = (Nvalence electrons - 18)μB per formula unit. However, this simple counting rule does not always work for all compounds in this group. This motivates us to perform a theoretical study to investigate the mechanism of magnetic moment formation microscopically. As a case study, we focus on NiMnSb, a particular half-Heusler compound, for which comparison between existing experimental results and theoretical predictions of its magnetic moment has not yet been quite convincing. We model the system by constructing a tight-binding-based Hamiltonian, incorporating Hubbard repulsive as well as spin-spin interactions for the electrons occupying the d-orbitals. We solve the model using Green's function approach, and treat the interaction terms within the mean-field approximation. At this stage, we aim to formulate the computational algorithm for the overall calculation process. Our final goal is to compute the total magnetic moment per unit cell of this system and compare it with available experimental data.
KW - Half-Heusler
KW - NiMnSb
KW - Slater-Pauling
KW - magnetic moment
KW - tight-binding
UR - http://www.scopus.com/inward/record.url?scp=85026244681&partnerID=8YFLogxK
U2 - 10.1063/1.4991124
DO - 10.1063/1.4991124
M3 - Conference contribution
AN - SCOPUS:85026244681
T3 - AIP Conference Proceedings
BT - International Symposium on Current Progress in Mathematics and Sciences 2016, ISCPMS 2016
A2 - Sugeng, Kiki Ariyanti
A2 - Triyono, Djoko
A2 - Mart, Terry
PB - American Institute of Physics Inc.
T2 - 2nd International Symposium on Current Progress in Mathematics and Sciences 2016, ISCPMS 2016
Y2 - 1 November 2016 through 2 November 2016
ER -