کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5491949 | 1525130 | 2017 | 11 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Effects of spin-orbit coupling on the structural, electronic and magnetic properties of 3C-BaIrO3
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک ماده چگال
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چکیده انگلیسی
3C-BaIrO3 which crystallizes in the tetragonal structure has Ir in +4 valence state. For such systems with near-perfect octahedrally coordinated Ir ions, spin-orbit coupling (SOC) in conjunction with moderate Coulomb correlations are expected to drive an insulating state by virtue of Jeff splitting of the Ir 5d manifold. However, experiments find3C-BaIrO3 tobe a Pauli paramagnet with conducting ground state. We present a comprehensive investigation of its electronic structure by means of first principles density functional theory based calculations. The calculations show that SOC introduces a pseudo-gap like feature in the anti-bonding region, reminiscent of an incomplete splitting of the Jeff states due to the strong Ir t2g - O 2p hybridization. Furthermore, it is anticipated from the electronic structure that pâtype doping may introduce a metal-insulator transition in 3C-BaIrO3, in contrast to iso-electronic SrIrO3. Besides, we also investigate the effects of Coulomb correlations and magnetic properties of 3C-BaIrO3.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 519, 15 August 2017, Pages 59-62
Journal: Physica B: Condensed Matter - Volume 519, 15 August 2017, Pages 59-62
نویسندگان
Vijeta Singh, J.J. Pulikkotil,