Published October 1, 2017 | Version v1
Journal article

Beyond GGA: benefits from hybrid HSE06 functional for correct description of crystal and electronic structure and lattice dynamics of solids at ambient and elevated pressure

  • 1. Center of New Technologies, Univ. of Warsaw, Zwirki i Wigury 93, 02089 Warsaw (Poland)

Description

Selected cases will be presented of the superior performance of the HSE06 / PBEsol density functional calculations in reproduction of crystal and electronic structure as well as lattice dynamics of extended solids. Particular attention will be devoted to the cases when the ''industrial standard'' GGA-PBE calculations fail badly and provide misleading i.e. erroneous (qualitatively or quantitatively distorted) answers. The fascinating world of high pressure-driven phenomena, including the important issue of metallization of the chemical elements and compounds, will be addressed. Application of the HSE06/PBEsol tandem will then be extended to the seemingly well-established cases of polymorphism of the chemical elements, notably that of carbon. If time allows, selected aspects of the graphite-diamond transformation would be discussed.

Availability note (English)

Available from http://dx.doi.org/10.1088/1742-6596/950/3/032021

Additional details

Publishing Information

Journal Title
Journal of Physics. Conference Series (Online)
Journal Volume
950
Journal Issue
3
Journal Page Range
[1 p.]
ISSN
1742-6596

Conference

Title
53. Joint International Conference on High Pressure Science and Technology
Acronym
Joint AIRAPT-25th and EHPRG
Dates
30 Aug - 4 Sep 2015
Place
Madrid (Spain)

INIS

Country of Publication
United Kingdom
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
52072735
Subject category
S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;
Resource subtype / Literary indicator
Conference
Descriptors DEI
CRYSTALS; ELECTRONIC STRUCTURE; FUNCTIONALS; PRESSURE RANGE MEGA PA 10-100; SOLIDS
Descriptors DEC
FUNCTIONS; PRESSURE RANGE; PRESSURE RANGE MEGA PA

Optional Information

Contract/Grant/Project number
Contract DE-AC52-07NA27344