The local density of states of Mn-Mn pairs in GaAs is mapped with cross-sectional scanning tunneling microscopy and compared with theoretical calculations based on envelope-function and tight-binding models. These measurements and calculations show that the crosslike shape of the Mn-acceptor wavefunction in GaAs persists even at very short Mn-Mn spatial separations. The resilience of the Mn-acceptor wave-function to high doping levels suggests that ferromagnetism in GaMnAs is strongly influenced by impurity-band formation. The envelope-function and tight-binding models predict similarly anisotropic overlaps of the Mn wave-functions for Mn-Mn pairs. This anisotropy implies differing Curie temperatures for Mn $delta$-doped layers grown on differently oriented substrates.
The wave function of a hole bound to an individual Mn acceptor in GaAs is spatially mapped by scanning tunneling microscopy at room temperature and an anisotropic, cross-like shape is observed. The spatial structure is compared with that from an envelope-function, effective mass model, and from a tight-binding model. This demonstrates that anisotropy arising from the cubic symmetry of the GaAs crystal produces the cross-like shape for the hole wave-function. Thus the coupling between Mn dopants in GaMnAs mediated by such holes will be highly anisotropic.
We determine the effective total spin $J$ of local moments formed from acceptor states bound to Mn ions in GaAs by evaluating their magnetic Chern numbers. We find that when individual Mn atoms are close to the sample surface, the total spin changes from $J = 1$ to $J = 2$, due to quenching of the acceptor orbital moment. For Mn pairs in bulk, the total $J$ depends on the pair orientation in the GaAs lattice and on the separation between the Mn atoms. We point out that Berry curvature variation as a function of local moment orientation can profoundly influence the quantum spin dynamics of these magnetic entities.
We investigate theoretically the effect of nearby As (arsenic) vacancies on the magnetic properties of substitutional Mn (manganese) impurities on the GaAs (110) surface, using a microscopic tight-binding model which captures the salient features of the electronic structure of both types of defects in GaAs. The calculations show that the binding energy of the Mn-acceptor is essentially unaffected by the presence of a neutral As vacancy, even at the shortest possible ${rm V}_{rm As}$--Mn separation. On the other hand, in contrast to a simple tip-induced-band-bending theory and in agreement with experiment, for a positively charged As vacancy the Mn-acceptor binding energy is significantly reduced as the As vacancy is brought closer to the Mn impurity. For two Mn impurities aligned ferromagnetically, we find that nearby charged As vacancies enhance the energy level splitting of the associated coupled acceptor levels, leading to an increase of the effective exchange interaction. Neutral vacancies leave the exchange splitting unchanged. Since it is experimentally possible to switch reversibly between the two charge states of the vacancy, such a local electric manipulation of the magnetic dopants could result in an efficient real-time control of their exchange interaction.
An individual Mn acceptor in GaAs is mapped by Cross-sectional Scanning Tunneling Microscopy (X-STM) at room temperature and a strongly anisotropic shape of the acceptor state is observed. An acceptor state manifests itself as a cross-like feature which we attribute to a valence hole weakly bound to the Mn ion forming the (Mn$^{2+}3d^5+hole$) complex. We propose that the observed anisotropy of the Mn acceptor wave-function is due to the d-wave present in the acceptor ground state.
We present first-principles electronic structure calculations of Mn doped III-V semiconductors based on the local spin-density approximation (LSDA) as well as the self-interaction corrected local spin density method (SIC-LSD). We find that it is crucial to use a self-interaction free approach to properly describe the electronic ground state. The SIC-LSD calculations predict the proper electronic ground state configuration for Mn in GaAs, GaP, and GaN. Excellent quantitative agreement with experiment is found for magnetic moment and p-d exchange in (GaMn)As. These results allow us to validate commonly used models for magnetic semiconductors. Furthermore, we discuss the delicate problem of extracting binding energies of localized levels from density functional theory calculations. We propose three approaches to take into account final state effects to estimate the binding energies of the Mn-d levels in GaAs. We find good agreement between computed values and estimates from photoemisison experiments.