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

Björn Alling | Zendy; Ali Khatibi | Zendy; S. I. Simak | Zendy; Per Eklund | Zendy; Lars Hultman | Zendy

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

Author(s) -

Björn Alling,

Ali Khatibi,

S. I. Simak,

Per Eklund,

Lars Hultman

Publication year - 2013

Publication title -

journal of vacuum science and technology a vacuum surfaces and films

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.583

H-Index - 112

eISSN - 1520-8559

pISSN - 0734-2101

DOI - 10.1116/1.4795392

Subject(s) - corundum , solid solution , metastability , fluorite , materials science , metal , lattice (music) , atom (system on chip) , crystallography , chemical physics , condensed matter physics , chemistry , metallurgy , physics , organic chemistry , computer science , acoustics , embedded system

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 suitable fourfold 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 have a 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.

E A3 05:192||Ingvar Carlsson Award 3||

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