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First‐principles and molecular dynamics studies on structural, electronic, and magnetic characteristics of (CaC) 1 /(SiC) 1 and (KC) 1 /(SiC) 1 in wurtzite structure
Author(s) -
Lu YiLin,
Dong Shengjie,
Zhou Baozeng,
Zhao Hui,
Wu Ping
Publication year - 2016
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201552729
Subject(s) - wurtzite crystal structure , heterojunction , materials science , density functional theory , electronic structure , condensed matter physics , molecular dynamics , ab initio , ab initio quantum chemistry methods , computational chemistry , chemistry , optoelectronics , molecule , physics , metallurgy , organic chemistry , zinc
First‐principles density‐functional calculations are performed to investigate the electronic structure and magnetic properties of d 0 magnetic short‐period heterostructures ( M C) 1 /(SiC) 1 (0001) ( M = Ca and K) in wurtzite structure. We found that they are thermodynamically and mechanically stable by the calculations and analyses of formation energies, cohesive energies, and elastic stiffness constants. Moreover, the dynamic stabilities of them were checked from ab initio molecular dynamics. After adding onsite Coulomb repulsion, both (CaC) 1 /(SiC) 1 and (KC) 1 /(SiC) 1 short‐period heterostructures are predicted to be magnetic semiconductors. The two carbons per cell couple ferromagnetically and ferrimagnetically for (CaC) 1 /(SiC) 1 and (KC) 1 /(SiC) 1 short‐period heterostructures, respectively.