GaP，GaN，AlN，BN，ZnO和BeO中阳离子空位的高自旋态：第一性原理研究
High spin states of cation vacancies in GaP, GaN, AlN, BN, ZnO and BeO: A first principles study
摘要：
用第一性原理计算分析了GaP、GAN、AlN、BN、ZnO和BeO中阳离子空位的高自旋态。自旋极化空位诱导能级位于GaP、ZnO和BeO的带隙中。在氮化物中，较强的交换耦合迫使空位态与价带共振，禁止在GAN和BN中形成带正电荷的空位，并允许p-AlN中的Al空位呈现最高可能的S=2自旋态。自旋密度的形状，各向同性的锌尖晶石结构中，具有明显的方向性的特点，在纤锌矿结构。空位态的自旋极化稳定性由阴离子的自旋极化能以及空位邻居之间的原子间距离决定，因此由宿主的晶格常数和空位周围的原子弛豫两者给出。实验的影响进行了讨论。
英文摘要：
High spin states of cation vacancies in GaP, GaN, AlN, BN, ZnO and BeO were analyzed by first principles calculations. The spin-polarized vacancy-induced level is located in the band gap in GaP, ZnO and BeO. In the nitrides, the stronger exchange coupling forces the vacancy states to be resonant with valence bands, forbids formation of positively charged vacancies in GaN and BN, and allows Al vacancy in p-AlN to assume the highest possible S=2 spin state. The shape of the spin density, isotropic in the zinc blende structure, has a pronounced directional character in the wurtzite structure. Stability of spin polarization of the vacancy states is determined by spin polarization energies of anions, as well as by interatomic distances between the vacancy neighbors, and thus is given by both the lattice constant of the host and the atomic relaxations around the vacancy. Implications for experiment are discussed.
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