Thermodynamics of solids including anharmonicity through quasiparticle theory  

作　　者：Ernesto J.Blancas Álvaro Lobato Fernando Izquierdo-Ruiz Antonio M.Márquez J.Manuel Recio Pinku Nath JoséJ.Plata Alberto Otero-de-la-Roza 

机构地区：[1]Departamento de Química Física y Analítica and MALTA Consolider Team,Facultad de Química,Universidad de Oviedo,Oviedo,33006,Spain [2]Departamento de Química Física and MALTA Consolider Team,University Complutense of Madrid,Madrid,28040,Spain [3]Departamento de Química Física,Facultad de Química,Universidad de Sevilla,Seville,Spain [4]Institute for Chemical Reaction Design and Discovery(WPI-ICReDD),Hokkaido University,Sapporo,060-0808,Japan

出　　处：《npj Computational Materials》2024年第1期379-393,共15页计算材料学(英文)

基　　金：funded by the Spanish MICIU/AEI/10.13039/501100011033 and European Union Next Generation EU/PRTR(TED2021-130874B-I00,PID2022-138063OB-I00,PID2021-122585-NB-C21-2,TED2021-129457B-I00,PGC2021-125518NB-I00,RED2022-134388-T,and CNS2023-144958);by the Principado de Asturias(FICYT)and FEDER(AYUD/2021/51036);Computer resources/technical support from the Spanish Supercomputing Network(RES)are acknowledged:Xula/CIEMAT(RES-QHS-2023-1-0027),Lusitania/Cénits-COMPUTAEX(QHS-2022-3-0032);MareNostrum5/BSC(RES-AECT-2024-2-0010).

摘　　要：The quasiharmonic approximation(QHA)in combination with density-functional theory is the main computational method used to calculate thermodynamic properties under arbitrary temperature and pressure conditions.QHA can predict thermodynamic phase diagrams,elastic properties and temperature-and pressure-dependent equilibrium geometries,all of which are important in various fields of knowledge.The main drawbacks of QHAare that it makes spurious predictions for the volume and other properties in the high temperature limit due to its approximate treatment of anharmonicity,and that it is unable to model dynamically stabilized structures.In this work,we propose an extension to QHA that fixes these problems.

关 键 词：HARMONIC quasi THERMODYNAMIC 

分 类 号：O17[理学—数学]