TY - JOUR
T1 - First-principles study of crystalline silica
AU - Liu, Feng
AU - Garofalini, Stephen H.
AU - King-Smith, Dominic
AU - Vanderbilt, David
N1 - Copyright:
Copyright 2015 Elsevier B.V., All rights reserved.
PY - 1994
Y1 - 1994
N2 - We have investigated the structural properties of five different crystalline forms of SiO2 using a first-principles approach. An ultrasoft Vanderbilt pseudopotential is generated for oxygen which enables us to use a small plane-wave cutoff of 25 Ry. The relative stability, the equation of state, and pressure-dependent structural parameters of all five polymorphs have been calculated and found to be in very good agreement with available experimental results.
AB - We have investigated the structural properties of five different crystalline forms of SiO2 using a first-principles approach. An ultrasoft Vanderbilt pseudopotential is generated for oxygen which enables us to use a small plane-wave cutoff of 25 Ry. The relative stability, the equation of state, and pressure-dependent structural parameters of all five polymorphs have been calculated and found to be in very good agreement with available experimental results.
UR - http://www.scopus.com/inward/record.url?scp=0000759256&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0000759256&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.49.12528
DO - 10.1103/PhysRevB.49.12528
M3 - Article
AN - SCOPUS:0000759256
VL - 49
SP - 12528
EP - 12534
JO - Physical Review B
JF - Physical Review B
SN - 0163-1829
IS - 18
ER -