Interstitial-sphere linear muffin-tin orbital structural calculations for C and Si

Journal Article · Wed Nov 14 23:00:00 EST 1984 · Phys. Rev. B: Condens. Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.30.5835· OSTI ID:6310477

McMahan, A K

It is demonstrated that the linear muffin-tin orbital (LMTO) method used with interstitial spheres can provide accurate structural energy differences involving the open-packed diamond and simple-cubic (sc) structures. The total-energy differences calculated between these two structures in this manner, and between these and more conventionally LMTO calculated fcc, hcp, and bcc structures, are seen to be in excellent agreement with the highly accurate results of Yin and Cohen for both carbon and silicon. The agreement persists over a wide range of volume, including the prediction of a high-pressure diamond to sc transition in carbon, in the absence of intermediate phases.

• Research Organization: University of California, Lawrence Livermore National Laboratory, Livermore, California 94550
• OSTI ID: 6310477
• Journal Information: Phys. Rev. B: Condens. Matter; (United States), Journal Name: Phys. Rev. B: Condens. Matter; (United States) Vol. 30:10; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360603* -- Materials-- Properties
BINDING ENERGY
CARBON
CRYSTAL DEFECTS
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CRYSTAL-PHASE TRANSFORMATIONS
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY
HIGH PRESSURE
INTERSTITIALS
MUFFIN-TIN POTENTIAL
NONMETALS
PHASE STABILITY
PHASE TRANSFORMATIONS
POINT DEFECTS
POTENTIALS
SELF-CONSISTENT FIELD
SEMIMETALS
SILICON
SPHERES
STABILITY