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(a) Schematic drawing of the superstructure with a grey box showing the -type (Ref. 14) base unit of the space group . All Sn atoms are in blue. Cu on the and sites are marked in yellow and green, respectively. The conventional unit cell is represented by a red rectangle box. (b) Illustration of relative atomic displacements in the plane with respect to the ideal base unit within the superstructure. The amplitudes of Sn atoms and Cu atoms on the site are multiplied by a factor of 3 for clarity.
Valence charge distributions with energies between the and below in (a) an equilibrium lattice and (b) a lattice of 10% strain load along the long-period direction. The charge distribution in the and planes are plotted with and in units of the lattice constant, respectively.
(a): PDOS of Cu , , and Sn in equilibrium; [(b) and (c)] PDOS of Cu and in equilibrium and in a strained lattice, plotted in solid and dash lines, respectively.
Atomic shift with respect to ideal base lattice.
Calculation results of second-order elastic stiffness of superstructure.
Theoretical and experimental values of the Young’s modulus of in units of GPa. Calculated VRH upper and lower bounds (Ref. 21) are also shown.
Nearest atomic distances (Å) in .
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