Zobrazeno 1 - 10
of 24
pro vyhledávání: '"Santiago Rigamonti"'
Publikováno v:
npj Computational Materials, Vol 10, Iss 1, Pp 1-20 (2024)
Abstract We present the Python package CELL, which provides a modular approach to the cluster expansion (CE) method. CELL can treat a wide variety of substitutional systems, including one-, two-, and three-dimensional alloys, in a general multi-compo
Externí odkaz:
https://doaj.org/article/9fc3f8d990b949bea09eb340c2176787
Publikováno v:
Scientific Data, Vol 9, Iss 1, Pp 1-12 (2022)
Abstract We develop a materials descriptor based on the electronic density-of-states (DOS) and investigate the similarity of materials based on it. As an application example, we study the Computational 2D Materials Database (C2DB) that hosts thousand
Externí odkaz:
https://doaj.org/article/7dbc45ebc0e74282b99a6f316f8c0cf9
Publikováno v:
New Journal of Physics, Vol 24, Iss 11, p 113049 (2022)
A main goal of data-driven materials research is to find optimal low-dimensional descriptors, allowing us to predict a physical property, and to interpret them in a human-understandable way. In this work, we advance methods to identify descriptors ou
Externí odkaz:
https://doaj.org/article/874782f38dab4e1eb1ea025e74699600
Publikováno v:
New Journal of Physics, Vol 17, Iss 9, p 093045 (2015)
Many-body theory is largely based on self-consistent equations that are constructed in terms of the physical quantity of interest itself, for example the density. Therefore, the calculation of important properties such as total energies or photoemiss
Externí odkaz:
https://doaj.org/article/581760e8edc344c795154ccacc584401
Publikováno v:
MRS Bulletin Impact
Abstract Identifying similar materials (i.e., those sharing a certain property or feature) requires interoperable data of high quality. It also requires means to measure similarity. We demonstrate how a spectral fingerprint as a descriptor, combined
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::832056c61137a91464509ad27b5e7ca4
On the quest for efficient thermoelectrics, semiconducting behavior is a targeted property. Yet, this is often difficult to achieve due to the complex interplay between electronic structure, temperature, and disorder. We find this to be the case for
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4ffae422e22b9d6c4acd51410e1ca81b
Publikováno v:
Chemistry of Materials. 29:2414-2424
The structural and electronic properties of the clathrate compounds Ba$_{8}$Al$_{x}$Si$_{46-x}$ and Sr$_{8}$Al$_{x}$Si$_{46-x}$ are studied from first principles, considering an Al content $x$ between 6 and 16. Due to the large number of possible sub
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f930f5173600c3df1ec9a02c41890cf8
https://doi.org/10.1021/acs.chemmater.6b05027
https://doi.org/10.1021/acs.chemmater.6b05027
Publikováno v:
CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
The possible spin-polarized states of metallic jellium slabs have been studied by means of a Krieger-LiIafrate (KLI) approximation for the exchange potential. The stability of the different magnetic states has been determined by using a fixed-spin-mo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e47fdd3feeb4e7f4624c02b90722aff1
https://doi.org/10.1103/physrevb.99.235111
https://doi.org/10.1103/physrevb.99.235111
To gain insight into the peculiar temperature dependence of the thermoelectric material SnSe, we employ many-body perturbation theory and explore the influence of the electron-phonon interaction on its electronic and transport properties. We show tha
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5827984d4f61456105718c6ded5dd355
http://arxiv.org/abs/1905.09174
http://arxiv.org/abs/1905.09174
Autor:
Debalaya Sarker, Claudia Draxl, Maria Troppenz, Zhong-Kang Han, Wissam A. Saidi, Sergey V. Levchenko, Santiago Rigamonti
Publikováno v:
Journal of Applied Physics. 128:145302
Alloying is a well-established and versatile method to modify and tune properties of functional materials. Alloy properties depend crucially on the spatial distribution of the alloying elements. In particular, in heterogeneous catalysis, the distribu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a8a2fc74d3eae0b4bf4df6727b5b962d
https://doi.org/10.1063/5.0020625
https://doi.org/10.1063/5.0020625