Publication Date:
2015-08-11
Description:
Author(s): Philip B. Allen The quasiharmonic (QH) approximation uses harmonic vibrational frequencies ω Q , H ( V ) computed at volumes V near V 0 where the Born-Oppenheimer (BO) energy E el ( V ) is minimum. When this is used in the harmonic free energy, QH approximation gives a good zeroth order theory of thermal expansion and first-o… [Phys. Rev. B 92, 064106] Published Mon Aug 10, 2015
Keywords:
Structure, structural phase transitions, mechanical properties, defects
Print ISSN:
1098-0121
Electronic ISSN:
1095-3795
Topics:
Physics