Anharmonicity and structural phase transition in the Mott insulator Cu2P2O7

Result code in 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>
Alternative codes found
RIV/00216208:11320/23:10469798 RIV/61989100:27740/23:10253186
Result on the web
<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>

Result language
angličtina
Original language name
Anharmonicity and structural phase transition in the Mott insulator Cu2P2O7
Original language description
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.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project
<a href="/en/project/LUASK22099" target="_blank" >LUASK22099: Influence of thermoelectrical effects on spin-orbit torques in 2D van der Waals materials</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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