The innovation engine for new materials

Brenda Escobedo

Brenda Escobedo


Electrical Engineering


University Of Illinois Urbana-Champaign


Justin Mayer

Faculty Sponsor(s): 

Ram Seshadri

Faculty Sponsor's Department(s): 

Materials Research Laboratory

Project Title: 

The Influence of Atomic Structure on the Magnetic Order of MnCuSb

Project Description: 

The study of Heusler and half-Heusler compounds are of scientific interest because their
highly tunable properties make them a potential platform for next generation devices
including magnetic memory, and refrigeration. Previous studies have reported MnCuSb
as the only antiferromagnetic half-Heusler, however, there is still a great deal of
uncertainty surrounding the exact nature of the magnetic ground state. This work uses
density functional theory (DFf) calculations to understand the relationship between the
crystal structure of MnCuSb and its resulting magnetic order. A series of calculations
were performed using the Vienna Ab-initio Simulation Package (VA SP) to predict the
ground state of MnCuSb. To gain insight into the observed antiferromagnetic order of
MnCuSb, the impact chemical order within this system has on the density of states will
be analyzed.