NiS - An unusual self-doped, nearly compensated antiferromagnetic metal

Panda, SK and Dasgupta, I and Sasioglu, E and Bluegel, S and Sarma, DD (2013) NiS - An unusual self-doped, nearly compensated antiferromagnetic metal. In: SCIENTIFIC REPORTS, 3 .

PDF Sci_Rep_3_2013_Panda.pdf - Published Version Restricted to Registered users only Download (870kB) | Request a copy

Abstract

NiS, exhibiting a text-book example of a first-order transition with many unusual properties at low temperatures, has been variously described in terms of conflicting descriptions of its ground state during the past several decades. We calculate these physical properties within first-principle approaches based on the density functional theory and conclusively establish that all experimental data can be understood in terms of a rather unusual ground state of NiS that is best described as a self-doped, nearly compensated, antiferromagnetic metal, resolving the age-old controversy. We trace the origin of this novel ground state to the specific details of the crystal structure, band dispersions and a sizable Coulomb interaction strength that is still sub-critical to drive the system in to an insulating state. We also show how the specific antiferromagnetic structure is a consequence of the less-discussed 90 degrees and less than 90 degrees superexchange interactions built in to such crystal structures.

Item Type:	Journal Article
Publication:	SCIENTIFIC REPORTS
Publisher:	NATURE PUBLISHING GROUP
Additional Information:	copyright for this article belongs to NATURE PUBLISHING GROUP
Department/Centre:	Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited:	26 Nov 2013 15:17
Last Modified:	26 Nov 2013 15:17
URI:	http://eprints.iisc.ac.in/id/eprint/47787

Actions (login required)

View Item