Publications associées à Unit cell

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

Nicola Marzari, Marnik Bercx, Carl Simon Adorf, Elena Gazzarrini

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 ...

Aip Publishing2024

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

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

Shaoxian Li

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 SOC2021

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

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

Virgile Yves Favre

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 ...

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

Mechanical properties and cytocompatibility of dense and porous Zn produced by laser powder bed fusion for biodegradable implant applications

Andreas Mortensen, Ludger Weber, Karel Lietaert

In this work, the macrotexture of dense Zn produced by laser powder bed fusion (LPBF) was studied and the mechanical properties for different tensile bar orientations were measured. The compressive strength of LPBF Zn scaffolds with five different unit cel ...

ELSEVIER SCI LTD2020

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

Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent-Organic Frameworks

Berend Smit, Daniele Ongari, Christoph Leopold Talirz, Aliaksandr Yakutovich

We present a workflow that traces the path from the bulk structure of a crystalline material to assessing its performance in carbon capture from coal's postcombustion flue gases. This workflow is applied to a database of 324 covalent-organic frameworks (CO ...

2019

Adsorbate-induced lattice deformation in IRMOF-74 series

Berend Smit, Cory Matthew Simon, Matthew David Witman, Efrem Daniel Braun, Davide Tiana, Sudabeh Jawahery

IRMOF-74 analogues are among the most widely studied metal-organic frameworks ( MOFs) for adsorption applications because of their one-dimensional channels and high metal density. Most studies involving the IRMOF-74 series assume that the crystal lattice i ...

Springer Nature2017

Mixed-linker UiO-66: structure-property relationships revealed by a combination of high-resolution powder X-ray diffraction and density functional theory calculations

Berend Smit, Nicola Casati, Davide Tiana

The use of mixed-linker metal-organic frameworks (MIXMOFs) is one of the most effective strategies to modulate the physical-chemical properties of MOFs without affecting the overall crystal structure. In many instances, MIXMOFs have been recognized as soli ...

2017

Band structure diagram paths based on crystallography

Giovanni Pizzi

Systematic and automatic calculations of the electronic band structure are a crucial component of computationally-driven high-throughput materials screening. An algorithm, for any crystal, to derive a unique description of the crystal structure together wi ...

Elsevier2017

Switchable silver clusters : crystals for novel electronics

Sergio Allegri

Metallic nanoclusters form a family of novel materials with atomically defined hybrid organic/inorganic structures. Among these materials, clusters containing 44 silver atoms have emerged as one of the most interesting, because of their exceptional electro ...

EPFL2016

Asymmetric structure of 90 deg. domain walls and interactions with defects in PbTiO3

Nava Setter, Dragan Damjanovic, Nicola Marzari, Ludwig Feigl, Anand Chandrasekaran, Xiankui Wei

We investigate the atomistic structure of ferroelastic-ferroelectric 90 degrees domain walls in PbTiO3 with first-principles calculations and high-resolution scanning transmission electron microscopy. We find sharp discontinuities in the variation of latti ...

Amer Physical Soc2016

Post-deposition control of ferroelastic stripe domains and internal electric field by thermal treatment

Nava Setter, Silviu Cosmin Sandu, Ludwig Feigl, Monika Iwanowska

The dependence of the formation of ferroelastic stripe domain patterns on the thermal history is investigated by detailed piezoresponse force microscopy and X-ray diffraction experiments after and during annealing of tensile strained tetragonal Pb(Ti,Zr)O- ...

American Institute of Physics2015

Influence of Zinc Anisotropy on Solidification Microstructures: Experimental Results and Phase-Field Simulations

Alexandre Durussel

Due to a distortion of its hexagonal unit cell along the c-axis compared to hexagonal-close-packed metals (c/a = 1.856 instead of 1.633), zinc is characterised by a large anisotropy of its solid-liquid interfacial energy. While previous studies have focuse ...

EPFL2015

Multi-band reflectarray antennas in Ku and THz frequency bands

Hamed Hasani

Printed reflectarrays are low-cost, low-profile high gain antennas demonstrating distinctive advantages over conventional parabolic reflectors and phased-arrays. The flat, low weight reflecting surface of a reflectarray makes it an attractive alternative w ...

EPFL2015

Average crystal structure(s) of the embedded meta stable eta '-phase in the Al-Mg-Zn system

Philip Pattison

Meta stable embedded nano-sized -particles within a single grain extracted from an alloy having the nominal composition have been examined with X-ray diffraction. By applying the orientational and metric relationships that exist between the hexagonal unit ...

Taylor & Francis Ltd2014