Publication Date:
2018-11-16
Description:
Author(s): Rustin Domingos, Kareemullah M. Shaik, and Burkhard Militzer Crystal structure prediction with theoretical methods is particularly challenging when unit cells with many atoms need to be considered. Here we employ a symmetry-driven structure search (SYDSS) method and combine it with density functional theory (DFT) to predict novel crystal structures at high pr... [Phys. Rev. B 98, 174107] Published Thu Nov 15, 2018
Keywords:
Structure, structural phase transitions, mechanical properties, defects
Print ISSN:
1098-0121
Electronic ISSN:
1095-3795
Topics:
Physics
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