This paper theoretically investigates the orbital magnetization of electron-doped （n-type） semiconductor het-erostructures and of hole-doped （p-type） bulk semiconductors, which are respectively described by a two-dimensional electron/hole Hamiltonian with both the included Rashba spin-orbit coupling and Zeeman splitting terms. It is the Zeeman splitting, rather than the Rashba spin-orbit coupling, that destroys the time-reversal symmetry of the semiconductor systems and results in nontrivial orbital magnetization. The results show that the magnitude of the orbital magnetization per hole and the Hall conductance in the p-type bulk semiconductors are about 10^-2-10^-1 effective Bohr magneton and 10^-1-1 e^2/h, respectively. However, the orbital magnetization per electron and the Hall conductance in the n-type semiconductor heterostructures are too small to be easily observed in experiment.
A systematic study of the Hugoniot equation of state, phase transition, and the other thermodynamic properties including the Hugoniot temperature, the electronic and ionic heat capacities, and the Gruneisen parameter for shockcompressed BeO, has been carried out by calculating the total free energy. The method of calculations combines first-principles treatment for 0 K and finite-T electronic contribution and the mean-field-potential approach for the vibrational contribution of the lattice ion to the total energy. Our calculated Hugoniot is in good agreement with the experimental data.
The electronic structures and properties of PuO2 and Pu2O3 have been studied according to the first principles by using the all-electron projector-augmented-wave （PAW） method. The local density approximation （LDA）＋U and the generalized gradient approximation （GGA）＋U formalisms have been used to account for the strong on-site Coulomb repulsion among the localized Pu 5f electrons. We discuss how the properties of PuO2 and Pu2O3 are affected by choosing the values of U and exchange-correlation potential. Also, the oxidation reaction of Pu2O3, leading to the formation of PuO2, and its dependence on U and exchange-correlation potential have been studied. Our results show that by choosing an appropriate U it is possible to consistently describe structural, electronic, and thermodynamic properties of PuO2 and Pu2O3, which enable the modelling of the redox process involving Pu-based materials.
The anomalous Hall effect of heavy holes in semiconductor quantum wells is studied in the intrinsic transport regime, where the Berry curvature governs the Hall current properties. Based on the first-order perturbation of wave function the expression of the Hall conductivity the same as that from the semiclassical equation of motion of the Bloch particles is derived. The dependence of Hall conductivity on the system parameters is shown. The amplitude of Hall conductivity is found to be balanced by a competition between the Zeemaa splitting and the spin-orbit splitting.
The magnetisation of heavy holes in III-V semiconductor quantum wells with Rashba spin-orbit coupling （SOC） in an external perpendicular magnetic field is studied theoretically. We concentrate on the effects on the magnetisation induced by the system boundary, the l^ashba SOC and the temperature. It is found that the sawtooth-like de Haas- van Alphen （dHvA） oscillations of the magnetisation will change dramatically in the presence of such three factors. Especially, the effects of the edge states and Rashba SOC on the magnetisation are more evident when the magnetic field is smaller. The oscillation center will shift when the boundary effect is considered and the Rashba SOC will bring beating patterns to the dHvA oscillations. These effects on the dHvA oscillations are preferably observed at low temperatures. With increasing temperature, the dHvA oscillations turn to be blurred and eventually disappear.
Using first-principles calculations, we systematically study the potential energy surfaces and dissociation processes of the hydrogen molecule on the Mg（0001） surface. It is found that during the dissociative adsorption process with the minimum energy barrier, the hydrogen molecule first orients perpendicularly, and then rotates tobecome parallel to the surface. It is also found that the orientation of the hydrogen molecule in the transition state is neither perpendicular nor parallel to the surface. Most importantly we find that the rotation causes a reduction of the calculated dissociation energy barrier for the hydrogen molecule. The underlying electronic mechanism for the rotation of the hydrogen molecule is also discussed in the paper.
