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

作者：Lu, Yi-Lin; Dong, Shengjie; Zhou, Baozeng; Zhao, Hui; Wu, Ping^*

来源：Physica Status Solidi (B) Basic Research, 2016, 253(9): 1734-1742.

DOI：10.1002/pssb.201552729

• computational physics
• Coulomb repulsion
• density-functional theory
• heterostructures
• magnetism
• orbitals

First-principles density-functional calculations are performed to investigate the electronic structure and magnetic properties of d(0) magnetic short-period heterostructures (MC)(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.

• 出版日期2016-9
• 单位天津师范大学; 天津大学