Growth and characterization of BaZnGa

Abstract

We report the growth, structure and characterization of BaZnGa, identifying it as the sole known ternary compound in the Ba–Zn–Ga system. Single crystals of BaZnGa can be grown out of excess Ba–Zn and adopt a tI36 structure type. There are three unique Ba sites and three M = Zn/Ga sites. Using DFT calculations we can argue that whereas one of these three M sites is probably solely occupied by Ga, the other two M sites, most likely, have mixed Zn/Ga occupancy. Temperature-dependent resistivity and magnetization measurements suggest that BaZnGa is a poor metal with no electronic or magnetic phase transitions between 1.8 and 300 K.

Keywords:

• Material discovery
• crystal growth
• crystal structure
• density functional theory
• physical properties

Acknowledgements

The authors would like to thank K. Galayda, R. S. Houk, and W. Straszheim for helpful discussions. Dr Sheldon Cooper also deserves mention for helping to bring this composition to our attention; further details can be found in Ref. [24].

Notes

No potential conflict of interest was reported by the authors.

Additional information

Funding

Research are supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering, and the grant of computer time at the National Energy Research Scientific Computing Center (NERSC) in Berkeley, CA. Ames Laboratory is operated for the U.S. Department of Energy by the Iowa State University [contract number DE-AC02-07CH11358]. N.H.J, W.R.M and S.M. is supported by the Gordon and Betty Moore Foundation EPiQS Initiative [grant number GBMF4411].