A new theoretical model for hexagonal ice, Ih(d), from first principles investigations

Autor:	Dejan Zagorac, Jelena Zagorac, Dušica Jovanović, J. Christian Schön, Branislav Milovanovic
Rok vydání:	2019
Předmět:	Condensed matter physics ab initio Chemistry Hexagonal crystal system Ab initio Ice Ih General Chemistry 010402 general chemistry DFT 01 natural sciences 0104 chemical sciences Group (periodic table) 0103 physical sciences ice Ih hexagonal ice 010306 general physics
Zdroj:	Zeitschrift fur Naturforschung. Section B: Journal of Chemical Sciences
ISSN:	1865-7117 0932-0776
DOI:	10.1515/znb-2019-0164
Popis:	Due to their great importance in science, technology, and the life sciences, water and ice have been extensively investigated over many years. In particular, hexagonal ice Ih has been of great interest since it is the most common form of ice, and several modifications, Ih(a), Ih(b) and Ih(c) are known, whose structural details are still under discussion. In this study, we present an alternative theoretical model, called Ih(d), for the hexagonal ice modification in space group P63/mmc (no. 194), based on first-principles calculations that have been performed using DFT-LDA, GGA-PBE, and hybrid B3LYP and PBE0 functionals.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::84157945e6fdbb777c81e5b014bb5bda https://doi.org/10.1515/znb-2019-0164 Zobrazit plný text záznamu