Anharmonicity and structural phase transition in the Mott insulator Cu2P2O7

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27640%2F23%3A10253186" target="_blank" >RIV/61989100:27640/23:10253186 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216208:11320/23:10469798 RIV/61989100:27740/23:10253186

Výsledek na webu

<a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.108.104104" target="_blank" >https://journals.aps.org/prb/abstract/10.1103/PhysRevB.108.104104</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1103/PhysRevB.108.104104" target="_blank" >10.1103/PhysRevB.108.104104</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Anharmonicity and structural phase transition in the Mott insulator Cu2P2O7

Popis výsledku v původním jazyce

Ab initio investigations of the structural, electronic, and dynamical properties of the high-temperature Formula Presented phase of copper pyrophosphate were performed using density functional theory. The electronic band structure shows the Mott insulating state due to electron correlations in the copper ions. By calculating phonon dispersion relations, the soft mode at the Formula Presented point of the Brillouin zone was revealed, showing the dynamical instability of the Formula Presented phase at low temperatures. The double-well potential connected with the soft mode is derived and the mechanism of the structural phase transition to the Formula Presented phase is discussed. The self-consistent phonon calculations based on the temperature-dependent effective potential show the stabilization of the Formula Presented phase at high temperatures, due to the anharmonic effects. The pronounced temperature dependence and the large linewidth of the soft mode indicate an essential role of anharmonicity in the structural phase transition. (C) 2023 American Physical Society.

Název v anglickém jazyce

Anharmonicity and structural phase transition in the Mott insulator Cu2P2O7

Popis výsledku anglicky

Ab initio investigations of the structural, electronic, and dynamical properties of the high-temperature Formula Presented phase of copper pyrophosphate were performed using density functional theory. The electronic band structure shows the Mott insulating state due to electron correlations in the copper ions. By calculating phonon dispersion relations, the soft mode at the Formula Presented point of the Brillouin zone was revealed, showing the dynamical instability of the Formula Presented phase at low temperatures. The double-well potential connected with the soft mode is derived and the mechanism of the structural phase transition to the Formula Presented phase is discussed. The self-consistent phonon calculations based on the temperature-dependent effective potential show the stabilization of the Formula Presented phase at high temperatures, due to the anharmonic effects. The pronounced temperature dependence and the large linewidth of the soft mode indicate an essential role of anharmonicity in the structural phase transition. (C) 2023 American Physical Society.

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

<a href="/cs/project/LUASK22099" target="_blank" >LUASK22099: Vliv termoelektrických efektů na spin-orbitalní torze v 2D van der Waalsových materiálech</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2023

Kód důvěrnosti údajů

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

Název periodika

Physical review B

ISSN

2469-9950

e-ISSN

2469-9969

Svazek periodika

108

Číslo periodika v rámci svazku

10

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

6

Strana od-do

—

Kód UT WoS článku

001072957600001

EID výsledku v databázi Scopus

2-s2.0-85172237490