Role of multiple charge states of Ce in the scintillation of ABO(3) perovskites

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F18%3A00501283" target="_blank" >RIV/68378271:_____/18:00501283 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1103/PhysRevApplied.10.024026" target="_blank" >http://dx.doi.org/10.1103/PhysRevApplied.10.024026</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1103/PhysRevApplied.10.024026" target="_blank" >10.1103/PhysRevApplied.10.024026</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Role of multiple charge states of Ce in the scintillation of ABO(3) perovskites

Popis výsledku v původním jazyce

Ce-activated A2+B4+O3 perovskites represent a class of compounds currently under active exploration for their potential as scintillators. Depending on the chemistry and synthesis conditions, perovskites can crystallize in multiple crystal structures, and a Ce substitutional dopant in an ABO3 perovskite can adopt different charge states (i.e., Ce3+ or Ce4+) as well as different substitutional sites (namely, the 12-foldcoordinated. A site or the octahedrally coordinated B site). Here, we use first-principles density-functionaltheory-and hybrid-functional-based computations to study relative trends in the structure, energetics, and electronic structure of bulk ABO3 perovskites, where A = Ca, Sr, or Ba and B = Hf or Zr. Subsequently, we consider the relative energetics of preferential solution sites for Ce as a function of charge states, chemical potential, and defect configurations.n

Název v anglickém jazyce

Role of multiple charge states of Ce in the scintillation of ABO(3) perovskites

Popis výsledku anglicky

Ce-activated A2+B4+O3 perovskites represent a class of compounds currently under active exploration for their potential as scintillators. Depending on the chemistry and synthesis conditions, perovskites can crystallize in multiple crystal structures, and a Ce substitutional dopant in an ABO3 perovskite can adopt different charge states (i.e., Ce3+ or Ce4+) as well as different substitutional sites (namely, the 12-foldcoordinated. A site or the octahedrally coordinated B site). Here, we use first-principles density-functionaltheory-and hybrid-functional-based computations to study relative trends in the structure, energetics, and electronic structure of bulk ABO3 perovskites, where A = Ca, Sr, or Ba and B = Hf or Zr. Subsequently, we consider the relative energetics of preferential solution sites for Ce as a function of charge states, chemical potential, and defect configurations.n

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2018

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Physical Review Applied

ISSN

2331-7019

e-ISSN

—

Svazek periodika

10

Číslo periodika v rámci svazku

2

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

17

Strana od-do

—

Kód UT WoS článku

000442195500001

EID výsledku v databázi Scopus

2-s2.0-85052945113