Pregled bibliografske jedinice broj: 818317
Ab-initio approach to IrO2 polymorphs – properties at high pressures
Ab-initio approach to IrO2 polymorphs – properties at high pressures // AIP conference proceedings, 1731 (2016), 030011-030013 doi:10.1063/1.4947616 (podatak o recenziji nije dostupan, članak, znanstveni)
CROSBI ID: 818317 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
Ab-initio approach to IrO2 polymorphs – properties
at high pressures
Autori
Gupta, Sanjeev K. ; Lukačević, Igor
Izvornik
AIP conference proceedings (0094-243X) 1731
(2016);
030011-030013
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
Density Functional Theory ; High pressure ; Lattice dynamics ; Band structure
Sažetak
The present paper reports the structural and lattice dynamical study for iridium dioxide (IrO2) at ambient and higher pressure conditions up to 60 GPa. Total energy calculations are carried out using first principle density functional theory. The ground state properties like lattice constant, bulk modulus are calculated and are in good agreement with theoretically and experimentally reported values. The band structure calculations confirm the metallic character of IrO2. The analysis of calculated phonon dispersion curves illuminates the structural systematic and the nature of phase transitions under the influence of pressure.
Izvorni jezik
Engleski
Znanstvena područja
Fizika
POVEZANOST RADA
Projekti:
NadSve-Sveučilište J. J. Strossmayera u Osijeku-IZIP-2014-6 - Multifunkcionalni materijali – svojstva i primjene (Lukačević, Igor, NadSve - Interni natječaj Sveučilišta Josipa Jurja Strossmayera u Osijeku za prijavu znanstveno-istraživačkih projekata) ( CroRIS)
Ustanove:
Sveučilište u Osijeku - Odjel za fiziku
Profili:
Igor Lukacevic
(autor)
