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pro vyhledávání: '"Harper, Angela F"'
In this work we used $\textit{ab-initio}$ random structure searching (AIRSS) to carry out a systematic search for crystalline Na-Ge materials at both 0 and 10 GPa. The high-throughput structural relaxations were accelerated using a machine-learned in
Externí odkaz:
http://arxiv.org/abs/2402.15299
Amorphous alumina is employed ubiquitously as a high-dielectric-constant material in electronics, and its thermal-transport properties are of key relevance for heat management in electronic chips and devices. Experiments show that the thermal conduct
Externí odkaz:
http://arxiv.org/abs/2303.08637
By including phonon-assisted transitions within plane-wave DFT methods for calculating the X-ray absorption spectrum (XAS) we obtain the Al K-edge XAS at 300 K for two Al$_2$O$_3$ phases. The 300 K XAS reproduces the pre-edge peak for $\alpha$-Al$_2$
Externí odkaz:
http://arxiv.org/abs/2206.10448
Using first principles structure searching with density-functional theory (DFT) we identify a novel $Fm\bar{3}m$ phase of Cu$_2$P and two low-lying metastable structures, an $I\bar{4}3d$--Cu$_3$P phase, and a $Cm$--Cu$_3$P$_{11}$ phase. The computed
Externí odkaz:
http://arxiv.org/abs/2005.05375
Akademický článek
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Understanding a material's electronic structure is crucial to the development of many functional devices from semiconductors to solar cells and Li-ion batteries. A material's properties, including electronic structure, are dependent on the arrangemen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d86f2f42574ec354cee01161201904ec
https://www.repository.cam.ac.uk/handle/1810/347430
https://www.repository.cam.ac.uk/handle/1810/347430
Akademický článek
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Autor:
Harper, Angela F
Advancing the next generation of materials for solid-state devices requires an understanding of their underlying electronic structure; yet the disordered nature of many materials hinders progress in creating an atomic-level model. Although X-ray diff
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::187bc9e86f3723d90d4f380c603613a4
Autor:
Harper, Angela F., Emge, Steffen P., Magusin, Pieter C. M. M., Grey, Clare P., Morris, Andrew J.
Publikováno v:
Chemical Science; 2/7/2023, Vol. 14 Issue 5, p1155-1167, 13p
Autor:
Harper, Angela F.1, Leuthaeuser, Janelle B.2, Babbitt, Patricia C.3, Morris, John H.4, Ferrin, Thomas E.4, Poole, Leslie B.5, Fetrow, Jacquelyn S.6 jfetrow@richmond.edu, jacquesuf@gmail.com
Publikováno v:
PLoS Computational Biology. 2/10/2017, Vol. 13 Issue 2, p1-32. 32p.