Origins of nonstoichiometry and vacancy ordering in Sc1-x□xS -: art. no. 275508

被引:28
作者
Hart, GLW [1 ]
Zunger, A [1 ]
机构
[1] Natl Renewable Energy Lab, Golden, CO 80401 USA
关键词
D O I
10.1103/PhysRevLett.87.275508
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
Whereas nearly all compounds A(n)B(m) obey Dalton's rule of integer stoichiometry (n:m, both integer), there is a class of systems, exemplified by the rocksalt structure Sc(1-x)square S-x, that exhibits large deviations from stoichiometry via vacancies, even at low temperatures. By combining first-principles total energy calculations with lattice statistical mechanics, we scan an astronomical number of possible structures, identifying the stable ground states. Surprisingly, all have the same motifs: (111) planes with (112) vacancy rows arranged in (110) columns. Electronic structure calculations of the ground states (identified out of similar to3 x 10(6) structures) reveal the remarkable origins of nonstoichiometry.
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页码:275508 / 1
页数:4
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