Breakdown of J=0 nonmagnetic state in d4 iridate double perovskites: A first-principles study

被引：64

作者：

Bhowal, Sayantika ^{[1
]}

Baidya, Santu ^{[2
]}

Dasgupta, Indra ^{[1
,3
]}

Saha-Dasgupta, Tanusri ^{[2
]}

机构：

[1] Indian Assoc Cultivat Sci, Dept Solid State Phys, Kolkata 700032, W Bengal, India

[2] SN Bose Natl Ctr Basic Sci, Dept Condensed Matter Phys & Mat Sci, Kolkata 700098, India

[3] Indian Assoc Cultivat Sci, Ctr Adv Mat, Kolkata 700032, W Bengal, India

来源：

PHYSICAL REVIEW B | 2015年 / 92卷 / 12期

关键词：

AUGMENTED-WAVE METHOD;

D O I：

10.1103/PhysRevB.92.121113

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Through first-principles calculations, we study the electronic structure of double-perovskite iridates with Ir in the d(4) valence state. Contrary to the expected strong spin-orbit driven J = 0 nonmagnetic state, we find finite moment at the Ir site, exhibiting breakdown of the J = 0 state. We further find the band structure effect rather than the crystal field effect to be responsible for this breakdown. The antiferromagnetic superexchange interaction between Ir moments, in general, makes these compounds insulating.

引用

页数：5

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