Bain distortion of noble metal thin films that exhibit fcc, bct, and reoriented fcc structures

Abstract

A recent experiment has reported that body-centered cubic (bcc)-structured Ag is realized by bending face-centered cubic (fcc)-structured Ag nanowires [S. Sun {\it et al}., Phys. Rev. Lett. {\bf 128}, 015701 (2022)]. However, the bcc phase has been observed only near the Ag surface. Here, we explore how the bcc phase is stabilized near the surface by compressions. Our first-principles calculations for noble metals, Cu, Ag, and Au, indicate that body-centered tetragonal (bct) rather than bcc structure is preferred due to the surface effect. The bct-fcc boundary treated as a fixed boundary condition is necessary to thermodynamically stabilize the bct phase of Ag nanowire. The correlation between crystal structure and electron density-of-states is also discussed for three noble metals.