Publications related to Unit cell

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 Portfolio2024

Mapping 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 ...

Melville2024

Unit-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 PORTFOLIO2023

HP - 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 ...

ELSEVIER2022

Atomistic 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 ...

EPFL2021

Quantifying 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 ...

2021

Structural 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 SOC2020

Nonempirical 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

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Unit cell

The rule of four: anomalous distributions in the stoichiometries of inorganic compounds

Mapping orthorhombic domains with geometrical phase analysis in rare-earth nickelate heterostructures

Unit-cell-thick zeolitic imidazolate framework films for membrane application

HP - A code for the calculation of Hubbard parameters using density-functional perturbation theory

Atomic-scale insights into the origin of rectangular lattice in nanographene probed by scanning tunneling microscopy

Atomistic simulation and electron microscopy to characterize grain boundaries in doped beta-tricalcium phosphate ceramics

Order and dynamics in Kagome like compound Cu2OSO4 and other quantum magnets

Quantifying Stabilized Phase Purity in Formamidinium-Based Multiple-Cation Hybrid Perovskites

Structural and Dynamical Properties of Potassium Dodecahydro-monocarba-closo-dodecaborate: KCB11H12

Nonempirical hybrid functionals for band gaps of inorganic metal-halide perovskites

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Chat with Graph Search

The rule of four: anomalous distributions in the stoichiometries of inorganic compounds

Mapping orthorhombic domains with geometrical phase analysis in rare-earth nickelate heterostructures

HP - A code for the calculation of Hubbard parameters using density-functional perturbation theory

Structural and Dynamical Properties of Potassium Dodecahydro-monocarba-closo-dodecaborate: KCB11H12

Unit-cell-thick zeolitic imidazolate framework films for membrane application

Nonempirical hybrid functionals for band gaps of inorganic metal-halide perovskites

Order and dynamics in Kagome like compound Cu2OSO4 and other quantum magnets

Atomic-scale insights into the origin of rectangular lattice in nanographene probed by scanning tunneling microscopy

Quantifying Stabilized Phase Purity in Formamidinium-Based Multiple-Cation Hybrid Perovskites

Atomistic simulation and electron microscopy to characterize grain boundaries in doped beta-tricalcium phosphate ceramics