Density of states (DOS) for (a) VTe and (b) VS under isotropic (solid lines) and biaxial (dashed lines) strains. The imposed isotropic and biaxial compression strains in the (001) plane are all 0.1 for VTe, but the expansion for VS. Spin-up (down) DOS is denoted by positive (negative) values, and the Fermi level is set to zero.
Changes of the VBM (square) and CBM (circle) in the minority spin channel with respect to the substrate lattice. The Fermi level is set to zero. is the equilibrium lattice constant of the ZB-type structure. (The results of VP at a substrate lattice greater than are not shown in the plot since it becomes paramagnetic.)
PDOS for VAs for different substrate lattices under the epitaxial growth condition.
The possible structural match patterns at the interface of NiAs-type and ZB-type structures. The planes could be translated to other high symmetry sites with an equivalent mismatching area rate.
The mismatching rate of (a) VTe and (b) VS in relation to the substrate lattice constants for different match patterns. The optimal interface match pattern is highlighted by the shadows.
The calculated isotropic (solid lines) and biaxial (dashed lines) total energies for both ZB- and NiAs-type structures, with FM and AFM spin arrangements denoted by green and black lines, respectively. (The isotropic energies of VP, VAs, and VS are not plotted for the pattern, which is actually a shift of another pattern along the axis.)
.The mismatching rate of (a) CrTe and (b) MnSb. The calculated isotropic (solid lines) and biaxial (dashed lines) total energies of (c) CrSe and (d) MnSb for both ZB- and NiAs-type structures, with FM and AFM spin arrangements denoted by green and black lines, respectively. (The isotropic energy of NiAs-type structures is not plotted.)
The predicted lattice constants and magnetic moment of the vanadium pnictides and chalcogenides with the equilibrium ZB structure. Other theoretical results from the literature are also listed for comparison.
The lattice constants and the value of the NiAs-type structure of the six V pnictides and chalcogenides. The calculated magnetic properties at the ground states are also listed.
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