Hybrid functionals applied to perovskites
C Franchini - Journal of Physics: Condensed Matter, 2014 - iopscience.iop.org
After being used for years in the chemistry community to describe molecular properties,
hybrid functionals have been increasingly and successfully employed for a wide range of …
hybrid functionals have been increasingly and successfully employed for a wide range of …
The magnetoelectric effect in transition metal oxides: Insights and the rational design of new materials from first principles
The search for materials displaying a large magnetoelectric effect has occupied researchers
for many decades. The rewards could include not only advanced electronics technologies …
for many decades. The rewards could include not only advanced electronics technologies …
Large Perpendicular Magnetic Anisotropy Induced by an Intersite Charge Transfer in Strained EuVO2H Films
M Namba, H Takatsu, R Mikita, Y Sijia… - Journal of the …, 2023 - ACS Publications
Perovskite oxides AB O3 continue to be a major focus in materials science. Of particular
interest is the interplay between A and B cations as exemplified by intersite charge transfer …
interest is the interplay between A and B cations as exemplified by intersite charge transfer …
Network analysis of synthesizable materials discovery
Assessing the synthesizability of inorganic materials is a grand challenge for accelerating
their discovery using computations. Synthesis of a material is a complex process that …
their discovery using computations. Synthesis of a material is a complex process that …
DFT investigation on electronic, magnetic, mechanical and thermodynamic properties under pressure of some EuMO3 (M= Ga, In) perovskites
SA Dar, V Srivastava, UK Sakalle… - Materials Research …, 2017 - iopscience.iop.org
The structural, electronic, magnetic and elastic properties of cubic EuMO 3 (M= Ga, In)
perovskites has been successfully predicted within well accepted density functional theory …
perovskites has been successfully predicted within well accepted density functional theory …
Glasslike thermal conductivity and narrow insulating gap of
Crystals and glasses differ by the amplitude and the temperature dependence of their
thermal conductivity. However, there are crystals known to display glasslike thermal …
thermal conductivity. However, there are crystals known to display glasslike thermal …
An Antiferro-to-Ferromagnetic Transition in EuTiO3–xHx Induced by Hydride Substitution
T Yamamoto, R Yoshii, G Bouilly, Y Kobayashi… - Inorganic …, 2015 - ACS Publications
We have prepared the oxyhydride perovskite EuTiO3–x H x (x≤ 0.3) by a low temperature
CaH2 reduction of pyrochlore Eu2Ti2O7 and perovskite EuTiO3. The reduced EuTiO3–x H x …
CaH2 reduction of pyrochlore Eu2Ti2O7 and perovskite EuTiO3. The reduced EuTiO3–x H x …
Tailoring the cryogenic magnetism and magnetocaloric effect from Zr substitution in EuTiO3 perovskite
H Xie, X Lv, Z Mo, J Gong, X Gao, Z Li, J Wu… - Journal of Materials …, 2024 - Elsevier
Refrigeration in the liquid helium temperature range provides vital technological support for
many scientific frontiers and engineering technologies. The considerable magnetocaloric …
many scientific frontiers and engineering technologies. The considerable magnetocaloric …
Observation of persistent centrosymmetricity in the hexagonal manganite family
The controversy regarding the ferroelectric behavior of hexagonal InMnO 3 is resolved by
using a combination of x-ray diffraction (XRD), piezoresponse force microscopy (PFM) …
using a combination of x-ray diffraction (XRD), piezoresponse force microscopy (PFM) …
Computational insights into the structural, mechanical, optical, electronic and magnetic properties of EuTiO3 semiconductor in cubic-perovskite using FP-LAPW …
Through the ab initio density functional calculations, we have investigated structural, elastic,
electronic, and optical properties of EuTiO 3-perovskite employing the full-potential …
electronic, and optical properties of EuTiO 3-perovskite employing the full-potential …