TY - JOUR
T1 - Lattice dynamics and anomalous bonding in rhombohedral As
T2 - First-principles supercell method
AU - Shang, Shunli
AU - Wang, Yi
AU - Zhang, Hui
AU - Liu, Zi Kui
PY - 2007/8/13
Y1 - 2007/8/13
N2 - The pending understanding of lattice dynamics in rhombohedral (A7) arsenic has been resolved by the first-principles supercell method. An anomalous bonding with considerable stretching force constant is found between atoms spanning the alternately first and second nearest neighbors, which stabilizes the layered A7 structure by suppressing the appearance of imaginary phonon modes. This anomalous bonding, as a result of Peierls distortion, is traceable from the undistorted simple cubic lattice exhibiting giant Kohn anomaly at the R point due to Fermi-surface nesting along the Γ-R direction.
AB - The pending understanding of lattice dynamics in rhombohedral (A7) arsenic has been resolved by the first-principles supercell method. An anomalous bonding with considerable stretching force constant is found between atoms spanning the alternately first and second nearest neighbors, which stabilizes the layered A7 structure by suppressing the appearance of imaginary phonon modes. This anomalous bonding, as a result of Peierls distortion, is traceable from the undistorted simple cubic lattice exhibiting giant Kohn anomaly at the R point due to Fermi-surface nesting along the Γ-R direction.
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U2 - 10.1103/PhysRevB.76.052301
DO - 10.1103/PhysRevB.76.052301
M3 - Article
AN - SCOPUS:34547983831
SN - 1098-0121
VL - 76
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 5
M1 - 052301
ER -