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.
Cubic and tetragonal perovskites from the random phase approximation / Jia F.; Kresse G.; Franchini C.; Liu P.; Wang J.; Stroppa A.; Ren W.. - In: PHYSICAL REVIEW MATERIALS. - ISSN 2475-9953. - STAMPA. - 3:10(2019), pp. 103801.1-103801.7. [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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
