Journal Article IR and Raman spectra Research Support, Non-U.S. Gov't 1485XST65B 25718-94-9 7631-86-9 7782-42-5 B3LYP C interstitial defects in bulk silicon DFT simulation DOS Fermi contact constant Fluorides Graphite Jahn‐Teller effect K(Sc, Ti, Fe, Co)F KMnF3 perovskite LaCrO Lithium Compounds Peptides Q80VPU408O Silicon Silicon Dioxide Z4152N8IUI ab initio calculation combining optimizer and dynamical matrix comparison of the all electron d effect of the adopted functional elasticity