基于密度泛函理论框架下的第一性原理计算方法,研究了Cu掺杂纤锌矿ZnO体系的电子结构和光学性质.计算结果表明,当Cu掺杂的原子百分比为4.17%时体系的光学吸收性能最好,且在可见光区出现了新的吸收峰.电子结构的分析表明,Cu的引入可以在...基于密度泛函理论框架下的第一性原理计算方法,研究了Cu掺杂纤锌矿ZnO体系的电子结构和光学性质.计算结果表明,当Cu掺杂的原子百分比为4.17%时体系的光学吸收性能最好,且在可见光区出现了新的吸收峰.电子结构的分析表明,Cu的引入可以在体系的费米能级引入由Cu-3d电子和O-2p电子相互作用形成的杂质能级,价电子由eg能级向tg能级跃迁吸收的最小光子能量约为0.12 e V,这使得Cu掺杂的ZnO体系的光学吸收边落在了红外光区,同时杂质能级的出现降低了ZnO体系的禁带宽度,提升了ZnO半导体材料对长波光子的响应并有效改善ZnO半导体的光催化活性.展开更多
The electronic structures and magnetic properties of the Cu and N codoped 3C-Si C system have been investigated by the first-principles calculation.The results show that the Cu doped Si C system prefers the anti-ferro...The electronic structures and magnetic properties of the Cu and N codoped 3C-Si C system have been investigated by the first-principles calculation.The results show that the Cu doped Si C system prefers the anti-ferromagnetic（AFM） state.Compared to the Cu doped system,the ionicities of C–Cu and C–Si in Cu and N codoped Si C are respectively enhanced and weakened.Especially,the Cu and N codoped Si C systems favor the ferromagnetic（FM） coupling.The FM interactions can be explained by virtual hopping.However,higher N concentration will weaken the ferromagnetism.In order to keep the FM interaction,the N concentration should be restricted within 9.3% according to our analysis.展开更多
In view of the importance of enhancing ferromagnetic(FM)coupling in dilute magnetic semiconductors(DMSs),the effects of strain on the electronic structures and magnetic properties of(Ga,Fe)Sb were examined by a first-...In view of the importance of enhancing ferromagnetic(FM)coupling in dilute magnetic semiconductors(DMSs),the effects of strain on the electronic structures and magnetic properties of(Ga,Fe)Sb were examined by a first-principles study.The results of the investigation indicate that Fe_(Ga) substitution takes place in the low-spin state(LSS)with a total magnetic moment of 1μB in the strain range of-3%to 0.5%,which transitions to the high-spin state(HSS)with a total magnetic moment of 5μB as the strain changes from 0.6%to 3%.We attribute the changes in the amount and distribution of the total moment to the influence of the crystal field under different strains.The FM coupling is strongest under a strain of about 0.5%,but gradually becomes weaker with increasing compressive and tensile strains.The magnetic coupling mechanism is discussed in detail.Our results highlight the important contribution of strain to magnetic moment and FM interaction intensity,and present an interesting avenue for the future design of high Curie temperature(TC)materials in the(Ga,Fe)Sb system.展开更多
The electronic structure and atomic magnetic moments of clusters NdFe_6, NdFe_6N_3 and Fe_8 with a dumbbell atom-pair in rare earth-transition element compounds Nd_2Fe_(17)N_ x ( x =0, 3) were studied by spin-polariz...The electronic structure and atomic magnetic moments of clusters NdFe_6, NdFe_6N_3 and Fe_8 with a dumbbell atom-pair in rare earth-transition element compounds Nd_2Fe_(17)N_ x ( x =0, 3) were studied by spin-polarized MS-Xα method. The results are as follows: There are three negative exchange couplings between Fe(c) and Fe(f) atoms in Nd_2Fe_(17), which occur at their odd parity orbitals. Compared to the results of α-Fe calculated by the MS-Xα method, the low Curie temperature of compounds RE_2Fe_(17) can be explained satisfactorily. (2) There is only one weaker negative exchange coupling orbital leaving in between Fe(c) and Fe(f) sites in Nd_2Fe_(17)N_3. These results may be helpful for understanding the effect of interstitial atom M (M=N, H or C) in Fe_2Fe_(17)M_ x on Curie temperature. The other key factors affecting the Fe-Fe exchange coupling in Fe_2Fe_(17) compounds were also discussed.展开更多
文摘基于密度泛函理论框架下的第一性原理计算方法,研究了Cu掺杂纤锌矿ZnO体系的电子结构和光学性质.计算结果表明,当Cu掺杂的原子百分比为4.17%时体系的光学吸收性能最好,且在可见光区出现了新的吸收峰.电子结构的分析表明,Cu的引入可以在体系的费米能级引入由Cu-3d电子和O-2p电子相互作用形成的杂质能级,价电子由eg能级向tg能级跃迁吸收的最小光子能量约为0.12 e V,这使得Cu掺杂的ZnO体系的光学吸收边落在了红外光区,同时杂质能级的出现降低了ZnO体系的禁带宽度,提升了ZnO半导体材料对长波光子的响应并有效改善ZnO半导体的光催化活性.
基金Project supported by the Higher School Science Research Outstanding Youth Fund Project of Ningxia,China(Grant No.NGY2015049)
文摘The electronic structures and magnetic properties of the Cu and N codoped 3C-Si C system have been investigated by the first-principles calculation.The results show that the Cu doped Si C system prefers the anti-ferromagnetic（AFM） state.Compared to the Cu doped system,the ionicities of C–Cu and C–Si in Cu and N codoped Si C are respectively enhanced and weakened.Especially,the Cu and N codoped Si C systems favor the ferromagnetic（FM） coupling.The FM interactions can be explained by virtual hopping.However,higher N concentration will weaken the ferromagnetism.In order to keep the FM interaction,the N concentration should be restricted within 9.3% according to our analysis.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11764032 and 11665018).
文摘In view of the importance of enhancing ferromagnetic(FM)coupling in dilute magnetic semiconductors(DMSs),the effects of strain on the electronic structures and magnetic properties of(Ga,Fe)Sb were examined by a first-principles study.The results of the investigation indicate that Fe_(Ga) substitution takes place in the low-spin state(LSS)with a total magnetic moment of 1μB in the strain range of-3%to 0.5%,which transitions to the high-spin state(HSS)with a total magnetic moment of 5μB as the strain changes from 0.6%to 3%.We attribute the changes in the amount and distribution of the total moment to the influence of the crystal field under different strains.The FM coupling is strongest under a strain of about 0.5%,but gradually becomes weaker with increasing compressive and tensile strains.The magnetic coupling mechanism is discussed in detail.Our results highlight the important contribution of strain to magnetic moment and FM interaction intensity,and present an interesting avenue for the future design of high Curie temperature(TC)materials in the(Ga,Fe)Sb system.
文摘The electronic structure and atomic magnetic moments of clusters NdFe_6, NdFe_6N_3 and Fe_8 with a dumbbell atom-pair in rare earth-transition element compounds Nd_2Fe_(17)N_ x ( x =0, 3) were studied by spin-polarized MS-Xα method. The results are as follows: There are three negative exchange couplings between Fe(c) and Fe(f) atoms in Nd_2Fe_(17), which occur at their odd parity orbitals. Compared to the results of α-Fe calculated by the MS-Xα method, the low Curie temperature of compounds RE_2Fe_(17) can be explained satisfactorily. (2) There is only one weaker negative exchange coupling orbital leaving in between Fe(c) and Fe(f) sites in Nd_2Fe_(17)N_3. These results may be helpful for understanding the effect of interstitial atom M (M=N, H or C) in Fe_2Fe_(17)M_ x on Curie temperature. The other key factors affecting the Fe-Fe exchange coupling in Fe_2Fe_(17) compounds were also discussed.
