The electronic density of states and band structures of doped and un-doped anatase TiO2 were studied by the Linearized Augmented Plane Wave method based on the density functional theory. The calculation shows that the...The electronic density of states and band structures of doped and un-doped anatase TiO2 were studied by the Linearized Augmented Plane Wave method based on the density functional theory. The calculation shows that the band structures of TiO2 crystals doped with transition metal atoms become narrower. Interesting, an excursion towards high energy level with increasing atomic number in the same element period could be observed after doping with transition metal atoms.展开更多
The electronic structures and magnetism of Fe nanowires along the [110] direction on Cu（001） and Ag（001） [Fe（nw）/Cu（001） and Fe（nw）/Ag（001）] are investigated by using the all-electron full-potential linear...The electronic structures and magnetism of Fe nanowires along the [110] direction on Cu（001） and Ag（001） [Fe（nw）/Cu（001） and Fe（nw）/Ag（001）] are investigated by using the all-electron full-potential linearized augmented plane wave method in the generalized gradient approximation. It is found that the magnetic moment of Fe atom for the Fe（nw）/Cu（001） is 2.99#B, which is slightly smaller than that （3.02μB） for the Fe（nw）/Ag（001） but much larger than that （2.22μB） for the bcc iron. The great enhancement of magnetic moment in the Fe nanowires can be explained by the Fe d-band narrowing and enhancement of the spin-splitting due to a reduction in coordination number, From the calculated spin-polarized layer-projected density of states, it is found that the Fe 3d-states are strongly hybridized with the adjacent Cu 3d-states in the Fe（nw）/Cu（001）, and there exists a strong hybridization between the Fe sp-and the adjacent Ag 4d-states in the Fe（nw）/Ag（001）.展开更多
This paper investigates the effect of atomic disorder on the electronic structure, magnetism, and half-metallicity of full-Heusler Co2FeSi alloy by using the full-potential linearized augmented plane wave method withi...This paper investigates the effect of atomic disorder on the electronic structure, magnetism, and half-metallicity of full-Heusler Co2FeSi alloy by using the full-potential linearized augmented plane wave method within the generalized gradient approximation （GGA） and GGA-kU schemes. It considers three types of atomic disorders in Co2FeSi alloy： the Co-Fe, Co-Si, and Fe-Si disorders. Total energy calculations show that of the three types of disorders, the Fe-Si disorder is more likely to occur. It finds that for the Co Si disorder, additional states appear in the minority band-gap at the EF and the half-metallcity is substantially destroyed, regardless of the disorder level. On the other hand, the Co-Fe and Fe-Si disorders have little effect on the half-metallicity at a low disorder level. When increasing the disorder levels, the half-metallcity is destroyed at about 9 % of the Co-Fe disorder level, while that stays at 25 % of the Fe-Si disorder level.展开更多
Local density functional is investigated by using the full-potential linearized augmented plane wave （FP-LAPW） method for ScN in the hexagonal structure and the rocksalt structure and for hexagonal structures linkin...Local density functional is investigated by using the full-potential linearized augmented plane wave （FP-LAPW） method for ScN in the hexagonal structure and the rocksalt structure and for hexagonal structures linking a layered hexagonal phase with wurtzite structure along a homogeneous strain transition path. It is found that the wurtzite ScN is unstable and the layered hexagonal phase, labelled as ho, in which atoms are approximately fivefold coordinated, is metastable, and the rocksalt ScN is stable. The electronic structure, the physical properties of the intermediate structures and the energy band structure along the transition are presented. It is found that the band gaps change from 4.0 to 1.0 eV continuously when c/a value varies from 1.68 to 1.26. It is noticeable that the study of ScN provides an opportunity to apply this kind of material （in wurtzite[h]-derived phase）.展开更多
The nature of magnetic and electronic structure in double perovskite structure A2FeMoO6(A = Sr,a,Ca) was calculated using the local spin density approximation(LSDA) and the LSDA+U Coulomb interaction method of density...The nature of magnetic and electronic structure in double perovskite structure A2FeMoO6(A = Sr,a,Ca) was calculated using the local spin density approximation(LSDA) and the LSDA+U Coulomb interaction method of density functional theory. The result shows that Sr2FeMoO6 is magnetic metallic material,whereas Ba2FeMoO6 and Ca2FeMoO6 are half-metallic materials. Fe has great effect on the magnetic property of double perovskite structure A2FeMoO6 materials. Because of the orbit hybridization and polarization between the metal element and O element,the Mo element has magnetic properties. The static magnetic moment of double perovskite structure A2FeMoO6 materials,the value of the magnetic moment of these A2FeMoO6 for(A=Ca,Sr,Ba) are 3.626 43μB,2.678 64μB,3.706 17μB,respectively. The magnetic moment of Fe element in the crystal cell are,3.626 43μB,2.678 64 μB,3.706 17μB. And the energy of crystal cells are -28 540.561 907Ry,-24 268.037 272Ry,-44 106.187 179Ry. These values are in agreement with the experiment values.展开更多
文摘The electronic density of states and band structures of doped and un-doped anatase TiO2 were studied by the Linearized Augmented Plane Wave method based on the density functional theory. The calculation shows that the band structures of TiO2 crystals doped with transition metal atoms become narrower. Interesting, an excursion towards high energy level with increasing atomic number in the same element period could be observed after doping with transition metal atoms.
文摘The electronic structures and magnetism of Fe nanowires along the [110] direction on Cu（001） and Ag（001） [Fe（nw）/Cu（001） and Fe（nw）/Ag（001）] are investigated by using the all-electron full-potential linearized augmented plane wave method in the generalized gradient approximation. It is found that the magnetic moment of Fe atom for the Fe（nw）/Cu（001） is 2.99#B, which is slightly smaller than that （3.02μB） for the Fe（nw）/Ag（001） but much larger than that （2.22μB） for the bcc iron. The great enhancement of magnetic moment in the Fe nanowires can be explained by the Fe d-band narrowing and enhancement of the spin-splitting due to a reduction in coordination number, From the calculated spin-polarized layer-projected density of states, it is found that the Fe 3d-states are strongly hybridized with the adjacent Cu 3d-states in the Fe（nw）/Cu（001）, and there exists a strong hybridization between the Fe sp-and the adjacent Ag 4d-states in the Fe（nw）/Ag（001）.
基金supported by the National Natural Science Foundation of China (Grant No 10664005)
文摘This paper investigates the effect of atomic disorder on the electronic structure, magnetism, and half-metallicity of full-Heusler Co2FeSi alloy by using the full-potential linearized augmented plane wave method within the generalized gradient approximation （GGA） and GGA-kU schemes. It considers three types of atomic disorders in Co2FeSi alloy： the Co-Fe, Co-Si, and Fe-Si disorders. Total energy calculations show that of the three types of disorders, the Fe-Si disorder is more likely to occur. It finds that for the Co Si disorder, additional states appear in the minority band-gap at the EF and the half-metallcity is substantially destroyed, regardless of the disorder level. On the other hand, the Co-Fe and Fe-Si disorders have little effect on the half-metallicity at a low disorder level. When increasing the disorder levels, the half-metallcity is destroyed at about 9 % of the Co-Fe disorder level, while that stays at 25 % of the Fe-Si disorder level.
基金Project supported by the State Key Development Program for Basic Research of China (Grant No 2006CB605102)
文摘Local density functional is investigated by using the full-potential linearized augmented plane wave （FP-LAPW） method for ScN in the hexagonal structure and the rocksalt structure and for hexagonal structures linking a layered hexagonal phase with wurtzite structure along a homogeneous strain transition path. It is found that the wurtzite ScN is unstable and the layered hexagonal phase, labelled as ho, in which atoms are approximately fivefold coordinated, is metastable, and the rocksalt ScN is stable. The electronic structure, the physical properties of the intermediate structures and the energy band structure along the transition are presented. It is found that the band gaps change from 4.0 to 1.0 eV continuously when c/a value varies from 1.68 to 1.26. It is noticeable that the study of ScN provides an opportunity to apply this kind of material （in wurtzite[h]-derived phase）.
基金Project(NCET-04-0702) supported by the New Century Excellent Talents in University of ChinaProject(50771047) supported by the National Natural Science Foundation of China
文摘The nature of magnetic and electronic structure in double perovskite structure A2FeMoO6(A = Sr,a,Ca) was calculated using the local spin density approximation(LSDA) and the LSDA+U Coulomb interaction method of density functional theory. The result shows that Sr2FeMoO6 is magnetic metallic material,whereas Ba2FeMoO6 and Ca2FeMoO6 are half-metallic materials. Fe has great effect on the magnetic property of double perovskite structure A2FeMoO6 materials. Because of the orbit hybridization and polarization between the metal element and O element,the Mo element has magnetic properties. The static magnetic moment of double perovskite structure A2FeMoO6 materials,the value of the magnetic moment of these A2FeMoO6 for(A=Ca,Sr,Ba) are 3.626 43μB,2.678 64μB,3.706 17μB,respectively. The magnetic moment of Fe element in the crystal cell are,3.626 43μB,2.678 64 μB,3.706 17μB. And the energy of crystal cells are -28 540.561 907Ry,-24 268.037 272Ry,-44 106.187 179Ry. These values are in agreement with the experiment values.
