Publication Date:
2011-01-29
Description:
Author(s): Christian Bohley, Jan-Martin Wagner, Charlotte Pfau, Paul-Tiberiu Miclea, and Stefan Schweizer Vibrational properties of bulk crystalline barium halides BaCl_{2} , BaBr_{2} , and BaI_{2} are theoretically investigated for orthorhombic and hexagonal symmetry with ab initio methods in density functional theory. It is demonstrated that the used method is capable of predicting frequencies of vibr... [Phys. Rev. B 83, 024107] Published Fri Jan 28, 2011
Keywords:
Structure, structural phase transitions, mechanical properties, defects
Print ISSN:
1098-0121
Electronic ISSN:
1095-3795
Topics:
Physics
Permalink