title: The normal modes of lattice vibrations of ice XI.
abstract: The vibrational spectrum of ice XI at thermal wavelengths using the CASTEP code, a first-principles simulation method, is investigated. A dual-track approach is constructed to verify the validity for the computational phonon spectrum: collate the simulated spectrum with inelastic neutron scattering experiments and assign the photon scattering peaks according to the calculated normal vibration frequencies. The 33 optical normal vibrations at the Brillouin center are illustrated definitely from the ab initio outcomes. The depolarizing field effect of the hydrogen bond vibrations at frequencies of 229 cm(-1) and 310 cm(-1) is found to agree well with the LST relationship. It is a convincing evidence to manifest the LO-TO splitting of hydrogen bonds in ice crystal. We attribute the two hydrogen bond peaks to the depolarization effect and apply this viewpoint to ordinary ice phase, ice Ih, which is difficult to analyse their vibration modes due to proton disorder.
authors.affiliation: School of Space Science and Physics, Shandong University, Weihai, 264209, China.
authors.forename: Peng
authors.initials: P
authors.lastname: Zhang
authors.affiliation: ICQD, Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, 230026, China.
authors.forename: Zhe
authors.initials: Z
authors.lastname: Wang
authors.affiliation: School of Space Science and Physics, Shandong University, Weihai, 264209, China.
authors.forename: Ying-Bo
authors.initials: YB
authors.lastname: Lu
authors.affiliation: College of Physical Science and Technology, Sichuan University, Chengdu, 610041, China.
authors.forename: Zheng-Wen
authors.initials: ZW
authors.lastname: Ding