Department of Physics, Tsinghua University, Beijing 100084, People's Republic of China.
J Chem Phys. 2011 Jul 7;135(1):014702. doi: 10.1063/1.3604817.
Electronic and magnetic properties of early transition metals (V, Ti, Sc)-Fe(k)Cp(k + 1) sandwich molecular wires (SMWs) are investigated by means of ab initio calculations. It is found that all SMWs favor a ferromagnetic ground state. Significantly, V-Fe(k)Cp(k + 1) SMWs are either half-metallic or semiconducting, dependent upon the parity (even or odd) of the number (k) of Fe atoms in the unit cell of SMWs. This parity oscillation of conductive properties results from the combined effects of the band-folding and gap-opening at the Brillouin-zone boundary of one-dimensional materials. In contrast, Sc-Fe(k)Cp(k + 1) and Ti-Fe(k)Cp(k + 1) SMWs are always semiconducting. Our work may open up the way toward half metal/semiconductor heterostructures with perfect atomic interface.
通过第一性原理计算研究了早期过渡金属(V、Ti、Sc)-Fe(k)Cp(k + 1)夹心分子线（SMW）的电子和磁性。研究发现，所有 SMW 都有利于铁磁基态。值得注意的是，V-Fe(k)Cp(k + 1) SMW 要么是半金属要么是半导体，这取决于 SMW 单元中 Fe 原子数量（k）的奇偶性。这种导电性能的奇偶振荡源自于一维材料布里渊区边界处的能带折叠和间隙打开的综合影响。相比之下，Sc-Fe(k)Cp(k + 1) 和 Ti-Fe(k)Cp(k + 1) SMW 始终是半导体。我们的工作可能为具有完美原子界面的半金属/半导体异质结构开辟了道路。
