Theoretical investigation of cubic B1-like and corundum (Cr1−xAlx)2O3 solid solutions

Alling, Björn (author): Linköpings universitet,Tunnfilmsfysik,Tekniska högskolan

Khatibi, Ali (author): Linköpings universitet,Tunnfilmsfysik,Tekniska högskolan

Simak, Sergey (author): Linköpings universitet,Teoretisk Fysik,Tekniska högskolan

Eklund, Per (author): Linköpings universitet,Tunnfilmsfysik,Tekniska högskolan

Hultman, Lars (author): Linköpings universitet,Tunnfilmsfysik,Tekniska högskolan

(creator_code:org_t)

Abstract Subject headings

First-principles calculations are employed to investigate the stability and properties of cubic rock-salt like (Cr1−xAlx)2O3 solid solutions, stabilized by metal site vacancies as recently reported experimentally. It is demonstrated that the metal site vacancies can indeed be ordered in a way that gives rise to a favorable coordination of all O atoms in the lattice. B1-like structures with ordered and disordered metal site vacancies are studied for (Cr0.5Al0.5)2O3 and found to a have cubic lattice spacing close to the values reported experimentally, in contrast to fluorite-like and perovskite structures. The obtained B1-like structures are higher in energy than corundum solid solutions for all compositions, but with an energy offset per atom similar to other metastable systems possible to synthesize with physical vapor deposition techniques. The obtained electronic structures show that the B1-like systems are semiconducting although with smaller band gaps than the corundum structure.

By the author/editor: Alling, Björn; Khatibi, Ali; Simak, Sergey; Eklund, Per; Hultman, Lars

Kungliga biblioteket hanterar dina personuppgifter i enlighet med EU:s dataskyddsförordning (2018), GDPR. Läs mer om hur det funkar här.
Så här hanterar KB dina uppgifter vid användning av denna tjänst.