Emergent functionalities in 3d/5d multinary chalcogenides and oxides

Project Personnel

David Vanderbilt

Principal Investigator

Rutgers University, New Brunswick

Email

Kristjan Haule

Rutgers University, New Brunswick

Email

Janice Musfeldt

University of Tennessee, Knoxville

Email

Sang-Wook Cheong

Rutgers University, New Brunswick

Email

Valery Kiryukhin

Rutgers University, New Brunswick

Email

Funding Divisions

Division of Materials Research (DMR)

This program consists of a concerted theoretical and experimental exploration of the physics and chemistry of materials containing heavy elements such as 5d transition metals, aimed at the directed discovery of new functional materials in this class. The program is built upon a materials discovery paradigm in which first-principles computational methods are used to scan through candidate materials, identifying those with desirable properties which will then become targets for directed synthesis and in-depth experimental study.  Special attention is paid to the materials that incorporate robustly magnetic 3d ions coupled to the heavy 5d sites, providing additional opportunities for functionality.

Research Highlights