TY - JOUR
T1 - Ordering tendencies in octahedral MgO-ZnO alloys
AU - Sanati, Mahdi
AU - Zunger, Alex
AU - Hart, Gus W.
PY - 2003/10/15
Y1 - 2003/10/15
N2 - Isostructural II-VI alloys whose components are either rocksalt stable (e.g., CaO-MgO) or zincblende stable (e.g., ZnS-ZnSe) are known to be thermodynamically unstable at low temperatures, showing a miscibility gap and no bulk ordering. In contrast, we show that heterostructural MgO-ZnO is stable, under certain conditions, in the sixfold-coordinated structure for Zn concentrations below 67%, giving rise to spontaneously ordered alloys. Using first-principles calculations, we explain the origin of this stability, the structures of their low-temperature ordered phases, short-range-order patterns, and their optical band-gap properties.
AB - Isostructural II-VI alloys whose components are either rocksalt stable (e.g., CaO-MgO) or zincblende stable (e.g., ZnS-ZnSe) are known to be thermodynamically unstable at low temperatures, showing a miscibility gap and no bulk ordering. In contrast, we show that heterostructural MgO-ZnO is stable, under certain conditions, in the sixfold-coordinated structure for Zn concentrations below 67%, giving rise to spontaneously ordered alloys. Using first-principles calculations, we explain the origin of this stability, the structures of their low-temperature ordered phases, short-range-order patterns, and their optical band-gap properties.
UR - http://www.scopus.com/inward/record.url?scp=17144413240&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.68.155210
DO - 10.1103/PhysRevB.68.155210
M3 - Article
AN - SCOPUS:17144413240
VL - 68
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
SN - 1098-0121
IS - 15
ER -