Elastic constants,ferromagnetism and electronic structures of Fe11MoSi4,Fe11TiSi4,and Fe11NbSi4 are studied by first-principles calculations with density functional theory(DFT).It is found that the ductility of Fe3Si ...Elastic constants,ferromagnetism and electronic structures of Fe11MoSi4,Fe11TiSi4,and Fe11NbSi4 are studied by first-principles calculations with density functional theory(DFT).It is found that the ductility of Fe3Si could be obviously improved with the addition of Ti.The G/B0 of Fe11TiSi4 is 0.483,which means that it is ductile.The strong interaction of Fe 3d-Ti 3d intensifies the metallic character.However,Fe11NbSi4 has the optimal ferromagnetism.The total magnetic moments of the Fe11NbSi4 is 20.42μB.The difference between spin-up electrons and spin-down electrons at the Fermi level markedly varies with different alloying elements;furthermore,the difference at EF in the Nb case is the highest.展开更多
This paper describes a new approach to regulate the photoelectric properties of two-dimensional SiC materials.The first-principles pseudo-potential plane wave method is used to calculate the geometric structure,electr...This paper describes a new approach to regulate the photoelectric properties of two-dimensional SiC materials.The first-principles pseudo-potential plane wave method is used to calculate the geometric structure,electronic structure and optical properties of two-dimensional(2D)SiC co-doped by the adjacent elements of C-Si(such as B and N).The results show that:after B-N co-doping,the supercell lattices of 2D SiC are observed obviously deformation near the doped atoms.Meanwhile,the band structures of 2D SiC co-doped by B-N become rich.As the impurity level enters the forbidden band,the band gap decreases,and the distribution of density of states near the Fermi level changes accordingly.The calculation of optical properties shows that the ability to absorb electromagnetic waves of 2D SiC has been enhanced obviously in the low energy range after B-N co-doping.The reason is originated from the transition of the 2p state of B and N.At the same time,the static dielectric constant increases and the peak of reflectivity decreases.The above results indicate that the optoelectronic properties of 2D SiC can be modulated by co-doping B-N.展开更多
基金Supported by the National Natural Science Foundation of China under Grant No 61264004the Natural Science Foundation of Guizhou Province(J[2012]2120)the Special Fund for Construction of Sci-Tech Innovative Talents Team of Guizhou([2011]4002).
文摘Elastic constants,ferromagnetism and electronic structures of Fe11MoSi4,Fe11TiSi4,and Fe11NbSi4 are studied by first-principles calculations with density functional theory(DFT).It is found that the ductility of Fe3Si could be obviously improved with the addition of Ti.The G/B0 of Fe11TiSi4 is 0.483,which means that it is ductile.The strong interaction of Fe 3d-Ti 3d intensifies the metallic character.However,Fe11NbSi4 has the optimal ferromagnetism.The total magnetic moments of the Fe11NbSi4 is 20.42μB.The difference between spin-up electrons and spin-down electrons at the Fermi level markedly varies with different alloying elements;furthermore,the difference at EF in the Nb case is the highest.
基金the Natural Science Foundation of Guizhou Province of China(No.[2015]2001)the Innovation Team of Anshun University(No.2015PT02)+1 种基金the Doctoral Fund of Anshun University(No.Asxybsjj201503)the Discipline Platform of Anshun University(No.Asxyxkpt201803).
文摘This paper describes a new approach to regulate the photoelectric properties of two-dimensional SiC materials.The first-principles pseudo-potential plane wave method is used to calculate the geometric structure,electronic structure and optical properties of two-dimensional(2D)SiC co-doped by the adjacent elements of C-Si(such as B and N).The results show that:after B-N co-doping,the supercell lattices of 2D SiC are observed obviously deformation near the doped atoms.Meanwhile,the band structures of 2D SiC co-doped by B-N become rich.As the impurity level enters the forbidden band,the band gap decreases,and the distribution of density of states near the Fermi level changes accordingly.The calculation of optical properties shows that the ability to absorb electromagnetic waves of 2D SiC has been enhanced obviously in the low energy range after B-N co-doping.The reason is originated from the transition of the 2p state of B and N.At the same time,the static dielectric constant increases and the peak of reflectivity decreases.The above results indicate that the optoelectronic properties of 2D SiC can be modulated by co-doping B-N.
