Evaluating many-body correlation effects beyond the commonly applied local or semilocal density functionals has received tremendous attention over the past few years. Using the random phase approximation to describe the correlation energy combined with the exact exchange energy, we have investigated 20 cubic ABO3-type perovskites and three prototypical ferroelectric (tetragonal) perovskites. A quantitative analysis and comparison of the performance of various local and semilocal exchange-correlation functionals shows that the inclusion of dynamical correlation effects allows for an excellent account of the structure and energetics of complex ABO3-type oxides.

Jia F., Kresse G., Franchini C., Liu P., Wang J., Stroppa A., et al. (2019). Cubic and tetragonal perovskites from the random phase approximation. PHYSICAL REVIEW MATERIALS, 3(10), 1-7 [10.1103/PhysRevMaterials.3.103801].

Cubic and tetragonal perovskites from the random phase approximation

Franchini C.
Membro del Collaboration Group
;
Liu P.;Ren W.
2019

Abstract

Evaluating many-body correlation effects beyond the commonly applied local or semilocal density functionals has received tremendous attention over the past few years. Using the random phase approximation to describe the correlation energy combined with the exact exchange energy, we have investigated 20 cubic ABO3-type perovskites and three prototypical ferroelectric (tetragonal) perovskites. A quantitative analysis and comparison of the performance of various local and semilocal exchange-correlation functionals shows that the inclusion of dynamical correlation effects allows for an excellent account of the structure and energetics of complex ABO3-type oxides.
2019
Jia F., Kresse G., Franchini C., Liu P., Wang J., Stroppa A., et al. (2019). Cubic and tetragonal perovskites from the random phase approximation. PHYSICAL REVIEW MATERIALS, 3(10), 1-7 [10.1103/PhysRevMaterials.3.103801].
Jia F.; Kresse G.; Franchini C.; Liu P.; Wang J.; Stroppa A.; Ren W.
File in questo prodotto:
Eventuali allegati, non sono esposti

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11585/727514
 Attenzione

Attenzione! I dati visualizzati non sono stati sottoposti a validazione da parte dell'ateneo

Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 10
  • ???jsp.display-item.citation.isi??? 10
social impact