Spin-Splitting Calculation for Zinc-blende and Wurtzite Structures of III-V Semiconductors

• Main Authors: Hsiu-Fen Kao, 高秀芬
• Other Authors: Ikai Lo
• Format: Others
• Language: en_US
• Published: 2012
• Online Access: http://ndltd.ncl.edu.tw/handle/01584071227955428303

博士 === 國立中山大學 === 物理學系研究所 === 100 === In this study, the spin-splitting energy of the lowest conduction bands in bulk zincblende and wurtzite structures of III-V semiconductors had been investigated by the linear combination of atomic orbital (LCAO) method, the atomic bond-orbital model (ABOM), and the two-band k．p (2KP) model. Spin-splitting calculation for zincblende structures: We develop a 16-band atomic bond-orbital model (ABOM) to compute the spin splitting induced by bulk inversion asymmetry in zincblende materials. This model is derived from the linear combination of atomic orbital (LCAO) scheme such that the characteristics of the real atomic orbitals can be preserved to calculate the spin splitting. The Hamiltonian of 16-band center-zone ABOM (CZABOM) is based on a similarity transformation performed on the nearest-neighbor LCAO Hamiltonian with a second-order Taylor expansion over k at the Γ point. The spin-splitting energies in bulk zincblende semiconductors, GaAs and InSb, are calculated, and the results agree with the LCAO and first-principles calculations. However, we find that the spin-orbit coupling between bonding and antibonding p-like states, evaluated by the 16CZABOM, dominates the spin splitting of the lowest conduction bands in the zincblende materials. Spin-splitting calculation for wurtzite structures: The spin-splitting energies in biaxially strained bulk wurtzite material AlN are calculated using the linear combination of atomic orbital (LCAO) method, and the equi-spin-splitting distributions in k-space near the minimum-spin-splitting (MSS) surfaces are illustrated. These data are compared with those derived analytically by two-band k．p (2KP) model. It is found that the results from these two methods are in good agreement for small k. However, the ellipsoidal MSS surface under biaxial compressive strain does not exist in the 2KP model, because the data points are far from the Γ point. Instead, three basic shapes of the MSS surface occur in the wurtzite Brillouin zone: a hyperboloid of two sheets, a hexagonal cone, and a hyperboloid of one sheet, evaluated from the LCAO method across the range of biaxial strains from compressive to tensile. The shapes of the equi-spin-splitting (ESS) surfaces near these MSS surfaces have also three types: a hyperboloid of one sheet, an approximate, asymmetric hyperboloid surface, and an opposing hyperboloid of one sheet.