First-principles study on the effective masses of zinc-blend-derived Cu_2Zn-IV-VI_4 (IV = Sn, Ge, Si and VI = S, Se)

The electron and hole effective masses of kesterite (KS) and stannite (ST) structured Cu_2Zn-IV-VI_4 (IV = Sn, Ge, Si and VI = S, Se) semiconductors are systematically studied using first-principles calculations. We find that the electron effective masses are almost isotropic, while strong anisotropy is observed for the hole effective mass. The electron effective masses are typically much smaller than the hole effective masses for all studied compounds. The ordering of the topmost three valence bands and the corresponding hole effective masses of the KS and ST structures are different due to the different sign of the crystal-field splitting. The electron and hole effective masses of Se-based compounds are significantly smaller compared to the corresponding S-based compounds. They also decrease as the atomic number of the group IV elements (Si, Ge, Sn) increases, but the decrease is less notable than that caused by the substitution of S by Se.Comment: 14 pages, 6 figures, 2 table

Reply to "Comment on 'Fano resonance for Anderson Impurity Systems' "

In a recent Comment, Kolf et al. (cond-mat/0503669) state that our analysis of the Fano resonance for Anderson impurity systems [Luo et al., Phys. Rev. Lett 92, 256602 (2004)] is incorrect. Here we want to point out that their comments are not based on firm physical results and their criticisms are unjustified and invalid.Comment: 1 page, 1 figure, to appear in PR

The Fano resonance for Anderson impurity systems

We present a general theory for the Fano resonance in Anderson impurity systems. It is shown that the broadening of the impurity level leads to an additional and important contribution to the Fano resonance around the Fermi surface, especially in the mixed valence regime. This contribution results from the interference between the Kondo resonance and the broadened impurity level. Being applied to the scanning tunnelling microscopic experiments, we find that our theory gives a consistent and quantitative account for the Fano resonance lineshapes for both Co and Ti impurities on Au or Ag surfaces. The Ti systems are found to be in the mixed valence regime.Comment: 4 pages, 5 figures, published versio

Alloy Stabilized Wurtzite Ground State Structures of Zinc-Blende Semiconducting Compounds

The ground state structures of the A$_x$B$_{1-x}$C wurtzite (WZ) alloys with $x=$0.25, 0.5, and 0.75 are revealed by a ground state search using the valence-force field model and density-functional theory total energy calculations. It is shown that the ground state WZ alloy always has a lower strain energy and formation enthalpy than the corresponding zinc-blende (ZB) alloy. Therefore, we propose that the WZ phase can be stabilized through alloying. This novel idea is supported by the fact that the WZ AlP$_{0.5}$Sb$_{0.5}$, AlP$_{0.75}$Sb$_{0.25}$, ZnS$_{0.5}$Te$_{0.5}$, and ZnS$_{0.75}$Te$_{0.25}$ alloys in the lowest energy structures are more stable than the corresponding ZB alloys. To our best knowledge, this is the first example where the alloy adopts a structure distinct from both parent phases

Strong Dzyaloshinskii-Moriya Interaction and Origin of Ferroelectricity in Cu2OSeO3

By performing density functional calculations, we investigate the origin of the skyrmion state and ferroelectricity in Cu2OSeO3. We find that the Dzyaloshinskii-Moriya interactions between the two different kinds of Cu ions are extremely strong and induce the helical ground state and the skyrmion state in the absence and presence of magnetic field, respectively. On the basis of the general model for the spin-order induced polarization, we propose that the ferroelectric polarization of Cu2OSeO3 in the collinear ferrimagnetic state arises from an unusual mechanism, i.e., the single-spin-site contribution due to the spin-orbit coupling

Thermodynamics of the bilinear-biquadratic spin one Heisenberg chain

The magnetic susceptibility and specific heat of the one-dimensional S=1 bilinear-biquadratic Heisenberg model are calculated using the transfer matrix renormalization group. By comparing the results with the experimental data of ${\rm LiVGe_2O_6}$ measured by Millet et al. (Phys. Rev. Lett. {\bf 83}, 4176 (1999)), we find that the susceptibility data of this material, after subtracting the impurity contribution, can be quantitatively explained with this model. The biquadratic exchange interaction in this material is found to be ferromagnetic, i.e. with a positive coupling constant.Comment: 4 pages, 4 postscript figure

First-principles study of defect properties of zinc blende MgTe

We studied the general chemical trends of defect formation in MgTe using first-principles band structure methods. The formation energies and transition energy levels of intrinsic defects and extrinsic impurities and some defect complexes in zinc blende MgTe were calculated systematically using a new hybrid scheme. The limiting factors for p-and n-type doping in MgTe were investigated. Possible solutions to overcome the doping limitation of MgTe are proposed. The best p-type dopant is suggested to be N with nonequilibrium growth process and the best n-type dopant is suggested to be I with its doping complex V Mg + 4I Te