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| 1 | Three-Dimensional Normal Stress for Controlling Electronic Structure and Magnetic Property of Fe2Ge显示文摘A system study of the three-dimensional normal stress for regulating electronic structure and magnetic property of Fe_2Ge is studied. The density states of Fe more than 92% contribution come from Fe 3d,the density states of Ge mainly contributed from Ge 4p and Ge 4s,and the Fe 3d spin induces the Ge 4p electron transfer. The inductive effect increases germanium electron energy,weakens the Fe spin density of states,opposes the stability of the ferromagnetic state. The magnetic moment varies from 5 to 3 μB with the stress charges from-30 to 30 GPa. The charge of Fe is negative whereas the Ge atom is positively charged,the Fe atom loses charge,the charge transfers to the Ge atom. The unevenly distributed charge forms the newoccupy state and spin polarization state in the Fe_2Ge electron structure system. The Fe is the electron donor,the total electron is transferred to Ge,but the total numbers of gain electron and total numbers of lost electron are not equal,so the Fe_2Ge electron system may have hybridization between the Fe 3d state and Ge 4p state.The magnetic of Fe_2Ge mainly comes from the unoccupied Fe 3d orbital,the Fe 3d is positive spinpolarization state and the spin-polarization strength is decreased,the Ge 4p is negative spin-polarization state and the spin-polarization strength are increased. M oreover,electrons-spin polarization is relevant to the structure parameters of the Fe_2Ge system,and controls spin-polarized electronic behavior by means of adjusting ferromagnetic. | Weifu Cen Lin Lyu Yinye Yang Meihui Fan | 2018 | Journal of Harbin Institute of Technology(New Series)2018，25，6： | 2 |
| 2 | First Principle Calculation of Electromagnetic Mechanism for Fe_2Si Bulk Material显示文摘The electronic structure and the magnetic properties of Fe_2Si bulk have been calculated by the first-principle density function theory method. The band structure shows that the hexagonal Fe^2 Si bulk is ferromagnetic which is a metal structure under spin-up, and a semiconductor with the band gap of 0.518 eV under spin-down. The density of states shows the Fe^1 3d–spin and Fe^3 3d–spin in the electronic system are the main factors that is the source of the ferromagnetic properties of Fe_2Si bulk. The electronic structure Si-ions is 3s23p6 and that of Fe-ions is e_g^2↑e_g^(*1)↓t_(2g)~3↑. The molecular magnetic moment of Fe_2Si is 2.00 μB. The potential diagram of Fe_2Si bulk shows the formation of covalent and ionic bonds between the Fe atom and the Si atom, it leads to the center charge of Fe is polarized and off center position. These special properties of Fe_2Si bulk are mainly caused by d-d exchange and p-d hybridization. The results offer a certain reference for the magnetic semiconductor Fe_2Si material. | 李瑞杰 CEN Weifu 杨吟野 Lü Lin XIE Quan | 2019 | Journal of Wuhan University of Technology(Materials Science)2019，34，1： | 2 |
| 3 | Effect of warpage on the electronic structure and optical properties of bilayer germanene显示文摘The electronic structure and optical properties of bilayer germanene under different warpages are studied by the first-principles method of density functional theory.The effects of warpages on the electronic structure and optical properties of bilayer germanene are analyzed.The results of the electronic structure study show that the bottom of the conduction band of bilayer germanene moves to the lower energy direction with the increase of warpages at the K point,and the top of the valence band stays constant at the K point,and so the band gap decreases with the increase of warpage.When the warpage is 0.075 nm,the top of the valence band of bilayer germanene changes from K point to G point,and the bilayer germanene be-comes an indirect band gap semiconductor.This is an effective means to modulate the conversion of bilayer germanene between direct band gap semiconductor and indirect band gap semiconductor by adjusting the band structure of bilayer ger-manene effectively.The study of optical properties shows that the effect of warpage on the optical properties of bilayer ger-manene is mainly distributed in the ultraviolet and visible regions,and the warpage can effectively regulate the electronic struc-ture and optical properties of bilayer germanene.When the warpage is 0.069 nm,the first peak of dielectric function and extinc-tion coefficient is the largest,and the energy corresponding to the absorption band edge is the smallest.Therefore,the elec-tron utilization rate is the best when the warpage is 0.069 nm. | Qihang Xiong Weifu Cen Xingtong Wu Cong Chen | 2022 | Journal of Semiconductors2022，43，12： | 0 |
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