exchange enhancement
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2021 ◽  
Vol 28 ◽  
pp. 101445
Author(s):  
Marcin Froissart ◽  
Paweł Ziółkowski ◽  
Waldemar Dudda ◽  
Janusz Badur






2018 ◽  
Vol 87 (4) ◽  
pp. 041013
Author(s):  
Betül Pamuk ◽  
Paolo Zoccante ◽  
Jacopo Baima ◽  
Francesco Mauri ◽  
Matteo Calandra


2017 ◽  
Vol 7 (1) ◽  
Author(s):  
Simuck F. Yuk ◽  
Krishna Chaitanya Pitike ◽  
Serge M. Nakhmanson ◽  
Markus Eisenbach ◽  
Ying Wai Li ◽  
...  

Abstract Using the van der Waals density functional with C09 exchange (vdW-DF-C09), which has been applied to describing a wide range of dispersion-bound systems, we explore the physical properties of prototypical ABO 3 bulk ferroelectric oxides. Surprisingly, vdW-DF-C09 provides a superior description of experimental values for lattice constants, polarization and bulk moduli, exhibiting similar accuracy to the modified Perdew-Burke-Erzenhoff functional which was designed specifically for bulk solids (PBEsol). The relative performance of vdW-DF-C09 is strongly linked to the form of the exchange enhancement factor which, like PBEsol, tends to behave like the gradient expansion approximation for small reduced gradients. These results suggest the general-purpose nature of the class of vdW-DF functionals, with particular consequences for predicting material functionality across dense and sparse matter regimes.



2015 ◽  
Vol 49 (12) ◽  
pp. 1627-1633 ◽  
Author(s):  
L. S. Bovkun ◽  
S. S. Krishtopenko ◽  
M. S. Zholudev ◽  
A. V. Ikonnikov ◽  
K. E. Spirin ◽  
...  


2015 ◽  
Vol 49 (2) ◽  
pp. 191-198 ◽  
Author(s):  
S. S. Krishtopenko ◽  
K. V. Maremyanin ◽  
K. P. Kalinin ◽  
K. E. Spirin ◽  
V. I. Gavrilenko ◽  
...  


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