TY - JOUR
T1 - Structural, electronic, and magnetic properties of pyrochlore Nd2Ir2O7 studied by first-principles calculations
AU - Charoenphon, Supparat
AU - Widyaiswari, Utami
AU - Syakuur, Muhammad Abdan
AU - Asih, Retno
AU - Reunchan, Pakpoom
AU - Watanabe, Isao
N1 - Publisher Copyright:
© The Author(s), under exclusive licence to Springer Nature Switzerland AG 2024.
PY - 2024/12
Y1 - 2024/12
N2 - First-principle calculations have been performed on the Nd-based pyrochlore iridate, Nd2Ir2O7, to investigate electronic structures and magnetic properties. The generalized gradient approximation formalism, GGA, has been used to correct the string onsite Coulomb repulsion energy (U) between localized 5d and 4f electrons. Our present study found that combinations of U value on Nd, Uf, and Ir, Ud affect the electronic and magnetic properties of Nd2Ir2O7. Setting Uf and Ud to be 5 eV for each, the all-in-all-out (AIAO) magnetic spin structure gives rise to a small Ir4+ magnetic moment of 0.37 μB and Nd3+ magnetic moment of 3.00 μB, a band gap of Nd2Ir2O7 was estimated to be 1.50 eV starting to open a sizable band gap to change the system from metal to insulator and stable in ferromagnetic phase.
AB - First-principle calculations have been performed on the Nd-based pyrochlore iridate, Nd2Ir2O7, to investigate electronic structures and magnetic properties. The generalized gradient approximation formalism, GGA, has been used to correct the string onsite Coulomb repulsion energy (U) between localized 5d and 4f electrons. Our present study found that combinations of U value on Nd, Uf, and Ir, Ud affect the electronic and magnetic properties of Nd2Ir2O7. Setting Uf and Ud to be 5 eV for each, the all-in-all-out (AIAO) magnetic spin structure gives rise to a small Ir4+ magnetic moment of 0.37 μB and Nd3+ magnetic moment of 3.00 μB, a band gap of Nd2Ir2O7 was estimated to be 1.50 eV starting to open a sizable band gap to change the system from metal to insulator and stable in ferromagnetic phase.
KW - First principle calculation
KW - Pyrorochlore iridate
UR - http://www.scopus.com/inward/record.url?scp=85191098865&partnerID=8YFLogxK
U2 - 10.1007/s10751-024-01910-4
DO - 10.1007/s10751-024-01910-4
M3 - Article
AN - SCOPUS:85191098865
SN - 3005-0731
VL - 245
JO - Interactions
JF - Interactions
IS - 1
M1 - 73
ER -