Premium
Designing Nonpolar Metallic Interfaces using Insulating Transition Metal Olivine Phosphates
Author(s) -
Jena Ajit,
Murali Devaraj,
Nanda Birabar Ranjit Kumar
Publication year - 2018
Publication title -
advanced theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.068
H-Index - 17
ISSN - 2513-0390
DOI - 10.1002/adts.201700007
Subject(s) - superlattice , materials science , antiferromagnetism , ferromagnetism , metal , condensed matter physics , charge ordering , transition metal , perovskite (structure) , ground state , phase (matter) , olivine , heterojunction , crystallography , charge (physics) , mineralogy , chemistry , atomic physics , physics , metallurgy , biochemistry , optoelectronics , organic chemistry , catalysis , quantum mechanics
Through density functional calculations, we have demonstrated that ferromagnetic and metallic (FM‐M) phase can be tailored in superlattices consisting of two dissimilar antiferromagnetic and insulating olivine phosphates LiMPO 4 and LiMʹPO 4 where M and Mʹ are 3 d transition metals. The proposed tailored superlattices are stable and differ from the regular superlattices through broken and missing PO 4 tetrahedra. As a result, the p–d covalent bondings become reasonable and transition metal ions are forced to stabilize in fractional charge state instead of the integer‐charge state observed in bulk. These result in partially occupied parabolic dispersive bands to favor the metallic phase and therefore open up the possibilities to go beyond the conventional layered perovskite polar interfaces to create metallic heterostructures out of insulating oxides. Out of all M‐Mʹ combinations, we find that Cr‐Mn, Cr‐Co, Cr‐Ni, Mn‐Co and Mn‐Ni combinations yield the FM‐M phase as ground state in the tailored superlattices.