On an extension of Krivovichev's complexity measures

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F20%3A00539002" target="_blank" >RIV/68378271:_____/20:00539002 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1107/S2053273320006634" target="_blank" >https://doi.org/10.1107/S2053273320006634</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1107/S2053273320006634" target="_blank" >10.1107/S2053273320006634</a>

Jazyk výsledku

angličtina

Název v původním jazyce

On an extension of Krivovichev's complexity measures

Popis výsledku v původním jazyce

An extension is proposed of the Shannon entropy-based structural complexity measure introduced by Krivovichev, taking into account the geometric coordinational degrees of freedom a crystal structure has. This allows a discrimination to be made between crystal structures which share the same number of atoms in their reduced cells, yet differ in the number of their free parameters with respect to their fractional atomic coordinates. The strong additivity property of the Shannon entropy is used to shed light on the complexity measure of Krivovichev and how it gains complexity contributions due to single Wyckoff positions. Using the same property allows for combining the proposed coordinational complexity measure with Krivovichev's combinatorial one to give a unique quantitative descriptor of a crystal structure's configurational complexity.

Název v anglickém jazyce

On an extension of Krivovichev's complexity measures

Popis výsledku anglicky

An extension is proposed of the Shannon entropy-based structural complexity measure introduced by Krivovichev, taking into account the geometric coordinational degrees of freedom a crystal structure has. This allows a discrimination to be made between crystal structures which share the same number of atoms in their reduced cells, yet differ in the number of their free parameters with respect to their fractional atomic coordinates. The strong additivity property of the Shannon entropy is used to shed light on the complexity measure of Krivovichev and how it gains complexity contributions due to single Wyckoff positions. Using the same property allows for combining the proposed coordinational complexity measure with Krivovichev's combinatorial one to give a unique quantitative descriptor of a crystal structure's configurational complexity.

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

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2020

Kód důvěrnosti údajů

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

Název periodika

Acta Crystallographica A-Foundation and Advances

ISSN

2053-2733

e-ISSN

—

Svazek periodika

76

Číslo periodika v rámci svazku

July

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

15

Strana od-do

534-548

Kód UT WoS článku

000546068600009

EID výsledku v databázi Scopus

2-s2.0-85087411133