Luo Jun-Wei, Bester Gabriel, Zunger Alex
National Renewable Energy Laboratory, Golden, Colorado 80401, USA.
Phys Rev Lett. 2009 Feb 6;102(5):056405. doi: 10.1103/PhysRevLett.102.056405. Epub 2009 Feb 5.
The spin-orbit interaction-a fundamental electroweak force-is equivalent to an effective magnetic field intrinsic to crystals, leading to band spin splitting for certain k points in sufficiently low-symmetry structures. This (Dresselhaus) splitting has usually been calculated at restricted regions in the Brillouin zone via small wave vector approximations (e.g., k.p), potentially missing the "big picture." We provide a full-zone description of the Dresselhaus splitting in zinc blende semiconductors by using pseudopotentials, empirically corrected to rectify local density approximation errors by fitting GW results. In contrast to what was previous thought, we find that the largest spin splitting in the lowest conduction band and upper valence band (VB1) occurs surprisingly along the (210) direction, not the (110) direction, and that the splitting of the VB1 is comparable to that of the next two valence bands VB2 and VB3.
自旋 - 轨道相互作用——一种基本的电弱力——等同于晶体固有的有效磁场，在对称性足够低的结构中，会导致某些k点处的能带自旋分裂。这种（德雷塞尔豪斯）分裂通常是通过小波矢近似（例如k·p）在布里渊区的受限区域进行计算的，这可能会忽略“全貌”。我们通过使用赝势对闪锌矿半导体中的德雷塞尔豪斯分裂进行了全区域描述，该赝势通过拟合GW结果进行了经验修正，以纠正局域密度近似误差。与之前的想法相反，我们发现最低导带和上价带（VB1）中最大的自旋分裂惊人地沿着（210）方向，而非（110）方向，并且VB1的分裂与接下来的两个价带VB2和VB3的分裂相当。
