Shang Jia-Xiang

Site Preference and Alloying Effect of Excess Ni in Ni–Mn–Ga Shape Memory Alloys

The formation energies and electronic structures of Ni-rich Ni–Mn–Ga alloys have been investigated by first-principles calculations using the pseudopotential plane wave method based on density functional theory. The results show that the alloying Ni prefers to occupy the Mn site directly in Ni9Mn3Ga4 and to occupy the Mn site and drive the displaced Mn atom to the Ga site in Ni9Mn4Ga3, which is in accordance with the experimental result. According to the lattice constants and the density of states analyses, these site preference behaviours are closely related to the smaller lattice distortion and the lower-energy electronic structure when the excess Ni occupies the Mn site. The effect of Ni alloying on martensitic transformation is discussed and the enhancement of martensitic transformation temperature by Ni alloying is estimated by the calculated formation energy difference between austenite and martensite phases.

Electronic Structures of Wurtzite GaN with Ga and N Vacancies

The electronic band structures of wurtzite GaN with Ga and N vacancy defects are investigated by means of the first-principles total energy calculations in the neutral charge state. Our results show that the band structures can be significantly modified by the Ga and N vacancies in the GaN samples. Generally, the width of the valence band is reduced and the band gap is enlarged. The defect-induced bands can be introduced in the band gap of GaN due to the Ga and N vacancies. Moreover, the GaN with high density of N vacancies becomes an indirect gap semiconductor. Three defect bands due to Ga vacancy defects are created within the band gap and near the top of the valence band. In contrast, the N vacancies introduce four defect bands within the band gap. One is in the vicinity of the top of the valence band, and the others are near the bottom of the conduction band. The physical origin of the defect bands and modification of the band structures due to the Ga and N vacancies are analysed in depth.

Electronic Structures and Giant Magnetoresistance of Co/Cu Superlattices with Different Orientations

The electronic structures of Co3 Cu3 superlattices with the orientations of (100), (110) and (111) are calculated by the first-principle method within the framework of the density functional theory. It has been found that the spin-dependent scattering and charge transfers are prominent at interfaces compared to the interior layers for the three orientation superlattices. We also evaluate the magnetoresistance ratio by using the two-current model. The results show that the giant magnetoresistance ratio decreases in the order of (110), (100), (111) orientations for Co3Cu3 models (49.4%, 37.7%, 29.3%, respectively). Further analysis shows that an expansion of average atomic volume would enhance the magnetic moment of Co, which is consistent with other calculation and experimental results. In addition, the giant magnetoresistance effect is analysed from the point of charge transfer.

First-principles study of electronic properties and stability of Nb5SiB2 (001) surface

The density functional calculations are performed to study the electronic structure and stability of Nb5SiB2 (001) surface with different terminations. The calculated cleavage energies along the (001) planes in Nb5SiB2 are 5.015 J m−2 and 6.593 J m−2 with the break of Nb—Si and Nb—NbB bonds, respectively. There exists a close correlation between the surface relaxation including surface ripple and the cleavage energy: the larger the cleavage energy, the larger the surface relaxation. Moreover, the surface stability of the Nb5SiB2 (001) with different terminations has been investigated by the chemical potential phase diagram. Prom a thermodynamics point of view, the four terminations can be stabilized under different conditions. In chemical potential space, NbB (Nb) and Nb (Si) terminations are just stable in a small area, whereas Si (Nb) and Nb (NbB) terminations are stable in a large area (the letters in brackets represent the subsurface atoms).

Influence of Interface Structure of Co/Cu (100) Superlattices on Electronic Structure and Giant Magnetoresistance

Electronic structures and magnetoresistance (MR) of Co3Cu5 and Co3Cu7 models as well as their interface atom exchange models Co2CuCoCu4 and Co2CuCoCu6 are investigated by the first-principles pseudopotential plane-wave method based on density functional theory. Charge transfer, magnetic moment, density of states, spin asymmetry factor, and MR ratio are discussed. The results show that the values of charge transfer and spin asymmetry factor at the Fermi level of Co layers are closely related to the neighbouring background of the Co layer. The Co layer with two sides adjacent to the Cu layer would transfer more charge to the Cu layer than other neighbouring background and have the largest spin asymmetry factor at the Fermi level. The Co layer with two neighbouring Co layers (interior Co) would gain a little charge and have the smallest spin asymmetry factor at the Fermi level. Two-current model is used to evaluate the MR ratio of Co2CuCoCu4 (Co2CuCoCu6) to be larger than that of Co3Cu5 (Co3Cu7), which can be explained by the charge transfer and spin asymmetry factor.