The ABINIT project: Impact, environment and recent developments
Abinit is a material-and nanostructure-oriented package that implements density-functional
theory (DFT) and many-body perturbation theory (MBPT) to find, from first principles …
theory (DFT) and many-body perturbation theory (MBPT) to find, from first principles …
[HTML][HTML] Semiconducting piezoelectric heterostructures for piezo-and piezophotocatalysis
X Zhou, B Shen, A Lyubartsev, J Zhai, N Hedin - Nano Energy, 2022 - Elsevier
Piezoelectric semiconductors can be polarized and used in mechanoredox systems and in
photoredox catalysis. Conventional non-piezoelectric semiconductors have limitations when …
photoredox catalysis. Conventional non-piezoelectric semiconductors have limitations when …
AlScN: A III-V semiconductor based ferroelectric
Ferroelectric switching is unambiguously demonstrated for the first time in a III-V
semiconductor based material: Al 1-x Sc x N—A discovery which could help to satisfy the …
semiconductor based material: Al 1-x Sc x N—A discovery which could help to satisfy the …
A 2D ferroelectric vortex pattern in twisted BaTiO3 freestanding layers
The wealth of complex polar topologies,,,,,,,,–recently found in nanoscale ferroelectrics
results from a delicate balance between the intrinsic tendency of the materials to develop a …
results from a delicate balance between the intrinsic tendency of the materials to develop a …
Introducing DDEC6 atomic population analysis: part 1. Charge partitioning theory and methodology
TA Manz, NG Limas - RSC advances, 2016 - pubs.rsc.org
Net atomic charges (NACs) are widely used in all chemical sciences to concisely summarize
key information about the partitioning of electrons among atoms in materials. The objective …
key information about the partitioning of electrons among atoms in materials. The objective …
[图书][B] Transition metal compounds
DI Khomskii - 2014 - books.google.com
Describing all aspects of the physics of transition metal compounds, this book provides a
comprehensive overview of this unique and diverse class of solids. Beginning with the basic …
comprehensive overview of this unique and diverse class of solids. Beginning with the basic …
Introducing DDEC6 atomic population analysis: part 2. Computed results for a wide range of periodic and nonperiodic materials
NG Limas, TA Manz - RSC advances, 2016 - pubs.rsc.org
Net atomic charges (NACs) are widely used throughout the chemical sciences to concisely
summarize key information about charge transfer between atoms in materials. The vast …
summarize key information about charge transfer between atoms in materials. The vast …
Relaxor-based ferroelectric single crystals: Growth, domain engineering, characterization and applications
In the past decade, domain engineered relaxor-PT ferroelectric single crystals, including (1−
x) Pb (Mg 1/3 Nb 2/3) O 3–xPbTiO 3 (PMN–PT),(1− x) Pb (Zn 1/3 Nb 2/3) O 3–xPbTiO 3 (PZN …
x) Pb (Mg 1/3 Nb 2/3) O 3–xPbTiO 3 (PMN–PT),(1− x) Pb (Zn 1/3 Nb 2/3) O 3–xPbTiO 3 (PZN …
Group-IV (A) Janus dichalcogenide monolayers and their interfaces straddle gigantic shear and in-plane piezoelectricity
Inversion symmetry in the 1T-phase of pristine dichalcogenide monolayer MX2 (M= Ge, Sn;
X= S, Se) is broken in their Janus structures, MXY (M= Ge, Sn; X≠ Y= S, Se), which induces …
X= S, Se) is broken in their Janus structures, MXY (M= Ge, Sn; X≠ Y= S, Se), which induces …
Vibrational Properties of the Organic–Inorganic Halide Perovskite CH3NH3PbI3 from Theory and Experiment: Factor Group Analysis, First-Principles Calculations …
In this work, we investigate the vibrational properties of the hybrid organic/inorganic halide
perovskite MAPbI3 (MA= CH3NH3) in the range 6–3500 cm–1 by combining first-principles …
perovskite MAPbI3 (MA= CH3NH3) in the range 6–3500 cm–1 by combining first-principles …