Lattice dynamics and elastic properties of corundum by the self-consistent atomic deformation method

Physical Review B - Condensed Matter and Materials Physics

Volumn 66, Issue 22, 2002, Pages 2243021-2243029

  Ossowski, M M ^a   Boyer, L L ^a   Mehl, M J ^a   Stokes, H T ^b  

^a NAVAL RESEARCH LABORATORY   (United States)

^b Brigham Young University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALUMINUM OXIDE;

ARTICLE; ATOM; CALCULATION; CHEMICAL STRUCTURE; DEFORMITY; DENSITY; DYNAMICS; ELASTICITY; ELECTRONICS; OPTICS; POLARIZATION; VIBRATION;

EID: 0036967698     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

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61. Here, we use the term "structural unit" rather than "unit cell" to emphasize that our calculation does not depend on a particular choice of unit cell boundaries.
62. Symmetry constraints of the frozen-phonon method are imposed automatically using code based on the work by H.T. Stokes and D.M. Hatch, Isotropy Subgroups of the 230 Crystallographic Space Groups (World Scientific, Singapore, 1988). The code is available at http://128.187.202.55/~stokesh/isotropy.html