The geometry, electronic structure and magnetic property of the hexagonal AlN(h-AlN) sheet doped by 5d atoms(Lu, Hf, Ta, W, Re, Os, Ir, Pt, Au and Hg) are investigated by first-principles calculations based on the den...The geometry, electronic structure and magnetic property of the hexagonal AlN(h-AlN) sheet doped by 5d atoms(Lu, Hf, Ta, W, Re, Os, Ir, Pt, Au and Hg) are investigated by first-principles calculations based on the density functional theory. The influence of symmetry and symmetry-breaking is also studied. There are two types of local symmetries of the doped systems: C3v and D3h. The symmetry will deviate from exact C3v and D3h for some particular dopants after optimization. The total magnetic moments of the doped systems are 0μBfor Lu, Ta and Ir; 1μB for Hf, W, Pt and Hg; 2μB for Re and Au; and 3μB for Os and Al-vacancy. The total densities of state are presented, where impurity energy levels exist. The impurity energy levels and total magnetic moments can be explained by the splitting of 5d orbitals or molecular orbitals under different symmetries.展开更多
基金Project supported by Tianjin Natural Science Fund, China （Grant No. 13JCQNJC00500）, the Fundamental Research Funds for the Central Universities, China （Grant No. 65012031）, and Tianjin Key Technology R＆D Program, China （Grant No. 11ZCKFGX01300）.
文摘The geometry, electronic structure and magnetic property of the hexagonal AlN(h-AlN) sheet doped by 5d atoms(Lu, Hf, Ta, W, Re, Os, Ir, Pt, Au and Hg) are investigated by first-principles calculations based on the density functional theory. The influence of symmetry and symmetry-breaking is also studied. There are two types of local symmetries of the doped systems: C3v and D3h. The symmetry will deviate from exact C3v and D3h for some particular dopants after optimization. The total magnetic moments of the doped systems are 0μBfor Lu, Ta and Ir; 1μB for Hf, W, Pt and Hg; 2μB for Re and Au; and 3μB for Os and Al-vacancy. The total densities of state are presented, where impurity energy levels exist. The impurity energy levels and total magnetic moments can be explained by the splitting of 5d orbitals or molecular orbitals under different symmetries.
