Utilizing hot carriers is the crucial approach for solar cell to exceed the thermodynamic detailed balance limit, yet effective extraction of hot carriers in absorber materials via most commonly used semiconductor acc...
详细信息
This chapter discusses the way in which dimensionality reduction algorithms such as diffusion maps and sketch-map can be used to analyze molecular dynamics trajectories. The first part discusses how these various algo...
详细信息
The first principles calculation within the full potential linearized augmented plane wave (FP-LAPW) method is applied to study the structural, electronic and elastic properties of cubic perovskite-type compounds KCaF...
The first principles calculation within the full potential linearized augmented plane wave (FP-LAPW) method is applied to study the structural, electronic and elastic properties of cubic perovskite-type compounds KCaF3 and RbCaF3. The exchange correlation effects are included through the LDA, GGA and modified Becke-Johnson (mBJ) exchange potential. The calculated structural properties such as equilibrium lattice constant, the bulk modulus and its pressure derivative are in good agreement with the available data. KCaF3 and RbCaF3 have wide and indirect band gaps and they agree with experimental values. The elastic properties such as elastic constants, anisotropy factor, shear modulus, Young’s modulus and Poisson’s ratio are obtained for the first time. KCaF3 and RbCaF3 are elastically anisotropic and the B/G ratio indicate that these are ductile materials.
暂无评论