Concept
Unit cell
Publications associées (57)
The rule of four: anomalous distributions in the stoichiometries of inorganic compounds
Nicola Marzari, Marnik Bercx, Elena Gazzarrini, Carl Simon Adorf
Why are materials with specific characteristics more abundant than others? This is a fundamental question in materials science and one that is traditionally difficult to tackle, given the vastness of compositional and configurational space. We highlight he ...
Nature Portfolio2024Mapping orthorhombic domains with geometrical phase analysis in rare-earth nickelate heterostructures
Duncan Thomas Lindsay Alexander, Bernat Mundet, Jean-Marc Triscone
Most perovskite oxides belong to the Pbnm space group, composed of an anisotropic unit cell, A-site antipolar displacements, and oxygen octahedral tilts. Mapping the orientation of the orthorhombic unit cell in epitaxial heterostructures that consist of at ...
Melville2024Unit-cell-thick zeolitic imidazolate framework films for membrane application
Kumar Varoon Agrawal, Jian Hao, Shuqing Song, Luis Francisco Villalobos Vazquez de la Parra, Shaoxian Li, Deepu Joseph Babu, Heng-Yu Chi, Qi Liu, Yu Han
Zeolitic imidazolate frameworks (ZIFs) are a subset of metal-organic frameworks with more than 200 characterized crystalline and amorphous networks made of divalent transition metal centres (for example, Zn2+ and Co2+) linked by imidazolate linkers. ZIF th ...
NATURE PORTFOLIO2023HP - A code for the calculation of Hubbard parameters using density-functional perturbation theory
Nicola Marzari, Iurii Timrov, Matteo Cococcioni
We introduce HP, an implementation of density-functional perturbation theory, designed to compute Hubbard parameters (on-site U and inter-site V ) in the framework of DFT+U and DFT+U+V. The code does not require the use of computationally expensive superce ...
ELSEVIER2022Atomic-scale insights into the origin of rectangular lattice in nanographene probed by scanning tunneling microscopy
We conducted atomic-scale scanning tunneling microscopy of a graphene nanosheet on graphite. In addition to a rhombus lattice representing the (root 3x root 3)R30 degrees superstructure, we resolved another quadrangle lattice similar to a rectangle in the ...
AMER PHYSICAL SOC2021Atomistic simulation and electron microscopy to characterize grain boundaries in doped beta-tricalcium phosphate ceramics
Gabrielle Anne Laguisma Sblendorio
The limitations and potential complications correlated with autogenous bone grafts have raised interest in the development of synthetic bone graft substitutes. ß-tricalcium phosphate (ß-TCP) is one of the most promising materials for synthetic bone graft s ...
EPFL2021Order and dynamics in Kagome like compound Cu2OSO4 and other quantum magnets
This thesis presents results of studies of novel compounds modeling complex fundamental physics phenomena. Cu2OSO4 is a copper based magnetic Mott Insulator system, where spin half magnetic moments form a new type of lattice. These intrinsically quantum pi ...
EPFL2021Quantifying Stabilized Phase Purity in Formamidinium-Based Multiple-Cation Hybrid Perovskites
Michael Graetzel, Shaik Mohammed Zakeeruddin, Thomas Paul Baumeler, Mohammad Ibrahim Dar, Neha Arora
A promising approach for the production of highly efficient and stable hybrid perovskite solar cells is employing mixed-ion materials. Remarkable performances have been reached by materials comprising a stabilized mixture of methylammonium (MA(+)) and form ...
2021Structural and Dynamical Properties of Potassium Dodecahydro-monocarba-closo-dodecaborate: KCB11H12
Mirjana Dimitrievska, Wei Zhou
MCB11H12 (M: Li, Na) dodecahydro-monocarba-closo-dodecaborate salt compounds are known to have stellar superionic Li+ and Na+ conductivities in their high-temperature disordered phases, making them potentially appealing electrolytes in all-solid-state batt ...
AMER CHEMICAL SOC2020Nonempirical hybrid functionals for band gaps of inorganic metal-halide perovskites
Alfredo Pasquarello, Wei Chen, Julia Anna Wiktor, Thomas Bischoff
Nonempirical hybrid functionals are investigated for band-gap predictions of inorganic metal-halide perovskites belonging to the class CsBX3, with B = Ge, Sn, Pb and X = Cl, Br, I. We consider both global and range-separated hybrid functionals and determin ...
2019