Publication Date

4-29-2021

Department

Ames Laboratory

Campus Units

Ames Laboratory

OSTI ID+

1784708

Report Number

IS-J 10487

DOI

10.1103/PhysRevMaterials.5.044205

Journal Title

Physical Review Materials

Volume Number

5

Issue Number

4

First Page

044205

Abstract

PdO, widely used in catalysis in powder form for decades, has been predicted recently to be a Dirac semimetal. Synthesis of high-quality single crystals of this material is thus of great interest. Here, by using ozone-assisted molecular beam epitaxy, PdO thin films were grown on a MgO (001) substrate. X-ray diffraction and transmission electron microscopy indicate the film is a/b axis oriented, with the c axis lying in plane. Fully oxygenated PdO films have a low density of holelike carriers, and are insulating at the lowest temperatures. Our density functional theory calculations using the Heyd-Scuseria-Ernzerhof exchange-correlation functional suggest a ∼1.0 eV band gap at the M point, where the gap can be reduced by tensile strain along the c axis and the bands begin to invert when the tensile strain is as high as 18%. Although tensile strain of this magnitude is experimentally not viable using epitaxy, electrons can be doped by oxygen reduction. Our results emphasize the need for careful consideration of electron correlation effects and stoichiometry in ab initio modeling of topological semimetals involving transition metal oxides.

DOE Contract Number(s)

AC02-07CH11358; AC02-06CH11357

Language

en

Publisher

Iowa State University Digital Repository, Ames IA (United States)

Share

COinS