Zobrazeno 1 - 7
of 7
pro vyhledávání: '"Samuel S. M. Santos"'
Autor:
I. P. Miranda, Samuel S. M. Santos, João P. Araújo, Lucy V. C. Assali, Armandina M. L. Lopes, Helena M. Petrilli, Michel L. Marcondes, Pedro Rocha-Rodrigues
Publikováno v:
Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP
Universidade de São Paulo (USP)
instacron:USP
An ab initio study of several hybrid improper ferroelectric (HIF) materials in the Ruddlesden–Popper phases and double perovskite structures is here presented. The focus is on the correlation between the electric field gradient at several nuclear s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fbd0044ac1784afdfae521e3592c12db
https://doi.org/10.1039/d1tc00989c
https://doi.org/10.1039/d1tc00989c
Autor:
Helena M. Petrilli, I. P. Miranda, Samuel S. M. Santos, João P. Araújo, Armandina M. L. Lopes, Pedro Rocha-Rodrigues, Michel L. Marcondes, Lucy V. C. Assali
Publikováno v:
Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP
Universidade de São Paulo (USP)
instacron:USP
The effect of substituting Ca by Cd in several Ca3B2O7 Ruddlesden–Popper (RP) and double perovskite (DP) CaCdB2O6 systems, where B is Mn or Ti, is here deeply investigated through ab initio calculations. We show that these cation substitutions have
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d0ff9223cd2edcb71f04679051c86bbc
https://doi.org/10.1039/d0tc03161e
https://doi.org/10.1039/d0tc03161e
Autor:
I. P. Miranda, Armandina M. L. Lopes, Michel L. Marcondes, Helena M. Petrilli, Pedro Rocha-Rodrigues, Samuel S. M. Santos, João P. Araújo, Lucy V. C. Assali
Publikováno v:
Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP
Universidade de São Paulo (USP)
instacron:USP
This paper presents ab initio calculations on stability properties and phase diagrams of Ca- and Cd-related hybrid improper ferroelectric materials, with the Ruddlesden–Popper (RP) and double perovskite (DP) structures. The results show that enthal
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::87e67c7ed98ee7d568316dcd73b402cd
Autor:
G.N.P. Oliveira, I. P. Miranda, Antonio M. dos Santos, João P. Araújo, J. G. Correia, Tiago Leal, Helena M. Petrilli, Armandina M. L. Lopes, Pedro Rocha-Rodrigues, Lucy V. C. Assali, Samuel S. M. Santos
Publikováno v:
Physical Review B. 102
The oxygen octahedral rotations in ${\mathrm{Ca}}_{2}\mathrm{Mn}{\mathrm{O}}_{4}$, the first member of the $\mathrm{Ca}\mathrm{O}{({\mathrm{CaMnO}}_{3})}_{n}$ Ruddlesden-Popper family, is probed through a set of complementary techniques, including te
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1bf68ab4eb840e852737a9c20cd22ba8
https://doi.org/10.1103/physrevb.102.104115
https://doi.org/10.1103/physrevb.102.104115
Autor:
A.M.L. Lopes, J. P. Araújo, Samuel S. M. Santos, Pedro Rocha-Rodrigues, Lucy V. C. Assali, J. G. Correia, Helena M. Petrilli, G.N.P. Oliveira, I. P. Miranda
Publikováno v:
Physical Review B. 101
The structural phase transition path from the low-temperature polar structure up to the highest symmetric phase in the hybrid improper ferroelectric ${\mathrm{Ca}}_{3}{\mathrm{Mn}}_{2}{\mathrm{O}}_{7}$ compound is here investigated at atomic scale. M
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a2d63d77f2662e9df8d2dff64f68081b
https://doi.org/10.1103/physrevb.101.064103
https://doi.org/10.1103/physrevb.101.064103
Publikováno v:
Physical Review B
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=r3c4b2081b22::1bf68ab4eb840e852737a9c20cd22ba8
Publikováno v:
Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP
Universidade de São Paulo (USP)
instacron:USP
We present a theoretical investigation, based on ab initio calculations and the quasi-harmonic approximation, on the stability properties of magnesium (MgCO3) and calcium (CaCO3) carbonates at high temperatures and pressures. The results indicate tha
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::eea879757e975ce01eba7255e58803c5