[PDF]    https://doi.org/10.3952/physics.v57i2.3514

Open access article / Atviros prieigos straipsnis

Lith. J. Phys. 57, 78–87 (2017)
THE CRYSTALLINE STRUCTURE OF SrRuO3: APPLICATION OF HYBRID SCHEME TO THE DENSITY FUNCTIONALS REVISED FOR SOLIDS
Šarūnas Masys and Valdas Jonauskas
Institute of Theoretical Physics and Astronomy, Vilnius University, Saulėtekio 3, LT-10257 Vilnius, Lithuania
E-mail: sarunas.masys@tfai.vu.lt

Received 23 December 2016; accepted 16 March 2017

The crystalline structure of ground-state orthorhombic SrRuO3 is reproduced by applying the hybrid density functional theory scheme to the functionals based on the revised generalized-gradient approximations for solid-state calculations. The amount of Hartree–Fock (HF) exchange energy is varied in the range of 5–20% in order to systematically ascertain the optimum value of HF mixing which in turn ensures the best correspondence to the experimental measurements. Such investigation allows one to expand the set of tools that could be used for the efficient theoretical modelling of, for example, only recently stabilized phases of SrRuO3, helping to resolve issues emerging for the experimentalists.
Keywords: Perovskite crystals, density functional theory, crystalline structure
PACS: 71.15.Mb, 71.15.Nc, 61.50.-f

KRISTALINĖ SrRuO3 SANDARA: HIBRIDINIO METODO TAIKYMAS KIETŲJŲ KŪNŲ TANKIO FUNKCIONALAMS
Šarūnas Masys, Valdas Jonauskas
Vilniaus universiteto Teorinės fizikos ir astronomijos institutas, Vilnius, Lietuva

SrRuO3 – perovskitinis kristalas, vertinamas dėl savo laidumo ir feromagnetinių savybių, taip pat labai gero struktūrinio suderinamumo su įvairiais funkciniais oksidais, naudojamais auginant perspektyvias heterosandūras ir supergardeles. Įprastinėmis sąlygomis SrRuO3 pasižymi ortorombine kristaline sandara, tačiau visai neseniai tyrėjams pavyko stabilizuoti tetragonines bei monoklinines šios medžiagos fazes, kurioms dar reikia išsamesnių tyrimų. Norint atkartoti ir išanalizuoti pasiektus rezultatus teoriniu lygmeniu, būtina identifikuoti patikimas teorines priemones, užtikrinančias kuo didesnį tikslumą. Todėl šiame darbe taikome hibridinį tankio funkcionalo teorijos metodą kietųjų kūnų tyrimams, pritaikytiems apibendrintiesiems gradientiniams artiniams, bandydami sistemiškai nustatyti optimalią Hartrio ir Foko (HF) pakaitinės energijos dalį, leidžiančią tiksliausiai atkurti ortorombinės SrRuO3 fazės kristalinę sandarą. Nustačius optimaliausią HF pakaitinės energijos indėlį, galima tikėtis, kad tokia HF ir tankio funkcionalų kombinacija bus veiksminga ir kitų dar netyrinėtų SrRuO3 fazių atžvilgiu, todėl ją bus galima rekomenduoti ateities tyrimams. Taip pat pateikiame konkretų taikymo pavyzdį, kai geometrijos optimizacija, atlikta plonųjų SrRuO3 plėvelių sistemai, leidžia tiksliai identifikuoti jos erdvinę grupę.
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