Review of First Principles Simulations of STO/BTO, STO/PTO, and SZO/PZO (001) Heterostructures

First principles simulations

In this paper we outline the major features of the "ab-initio" simulation scheme of Car and Parrinello, focusing on the physical ideas and computational details at the basis of its efficiency and success. We briefly review the main applications of the method. We discuss the limitations of the standard scheme, as welt as recent developments proposed in order to extend the reach of the method. Mo...

First-principles Raman spectra of MoS2, WS2 and their heterostructures.

Raman spectra of MoS2, WS2, and their heterostructures are studied by density functional theory. We quantitatively reproduce existing experimental data and present evidence that the apparent discrepancy between intensity ratios observed experimentally can be explained by the high sensitivity of the Raman-active modes to laser polarization. Furthermore, MoS2/WS2 heterostructures up to four layer...

effects of first language on second language writing-a preliminary contrastive rhetoric study of farsi and english

to explore the idea the investingation proposed, aimed at finding whether the performances of the population of iranians students studying english in an efl context are consistent in l1 and l2 writing taks and whether there is a cross-linguistic transfer in this respect. in this regard the subjects were instructed to write four compositions-two in english and two in farsi-which consisted of an ...

review of radiographic methods in dental implantology

چکیده ندارد.

First-principles study of the SiNx/TiN(001) interface