Effect of electronic topological transitions on the calculations of some Zn and Fe properties

Abstract

Based on the detailed ab initio calculations of electronic structure for hcp-zinc and bcc-ferromagnetic iron, we made an attempt to study a scale of anomalies emerging in the calculations of elastic properties of these crystals as functions of pressure, and determine a relation between these anomalies and electronic topological transitions. Our calculations give grounds to believe that an electronic topological transition in itself is not a cause of significant anomalies in elastic properties of crystals but is, probably, an indicator of rearrangement of the crystal energy spectrum: an indicator which is not even always present. In some cases such rearrangement can cause significant anomalies in elastic and other properties of the crystal.

Calculations of isothermal elastic constants in the phase-field crystal model

“…For simulations of materials under ambient pressure, the magnitude of the pressure is typically much smaller than that of the elastic constants, and therefore, the two sets of elastic constants are approximately equal. However, for simulations of materials under high pressure, 33,39,40 the two sets of the elastic constants can differ significantly. We find that, for the parameterized PFC model used in this work, the magnitude of the pressure is not negligible compared with that of the elastic constants.…”

Calculations of structural, elastic, electronic, and optical properties of trigonal CdI2

“…The trigonal CdI 2 crystal has six independent elastic constants that are presented in Table 2, together with previous data [27]. According to the mechanical stability criteria of the elastic constants in trigonal structure as [28][29][30][31]:…”

Electronic structure, effective masses, mechanical and thermo‐acoustic properties of cubic HfO2 under pressure

“…When P < 20 GPa, C 44 has no remarkable change, but when 20 < P < 30 GPa, there is a break that C 44 increases a lot. For the cubic structure under pressure, the generalized elastic stability criteria are [24,25] These criteria are satisfied in the studied pressure range.…”