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pro vyhledávání: '"Erhart P"'
Chalcogenide perovskites are lead-free materials for potential photovoltaic or thermoelectric applications. BaZrS$_3$ is the most studied member of this family due to its superior thermal and chemical stability, desirable optoelectronic properties, a
Externí odkaz:
http://arxiv.org/abs/2411.14289
Raman spectroscopy is a widely used experimental technique to study the vibrational properties of solids. Atomic scale simulations can be used to predict such spectra, but trustworthy studies at finite temperatures are challenging, mainly due to the
Externí odkaz:
http://arxiv.org/abs/2409.16161
Autor:
Ying, Penghua, Zhou, Wenjiang, Svensson, Lucas, Berger, Esmée, Fransson, Erik, Eriksson, Fredrik, Xu, Ke, Liang, Ting, Xu, Jianbin, Song, Bai, Chen, Shunda, Erhart, Paul, Fan, Zheyong
Path-integral molecular dynamics (PIMD) simulations are crucial for accurately capturing nuclear quantum effects in materials. However, their computational intensity and reliance on multiple software packages often limit their applicability at large
Externí odkaz:
http://arxiv.org/abs/2409.04430
Color centers play key roles in applications, including, e.g., solid state lighting and quantum information technology, for which the coupling between their optical and vibrational properties is crucial. Established methodologies for predicting the o
Externí odkaz:
http://arxiv.org/abs/2408.06908
Plasmonic excitations decay within femtoseconds, leaving non-thermal (often referred to as "hot") charge carriers behind that can be injected into molecular structures to trigger chemical reactions that are otherwise out of reach -- a process known a
Externí odkaz:
http://arxiv.org/abs/2407.03191
We propose an approach to approximately implement the variational coupled cluster (VCC) theory on quantum computers, which struggles with exponential scaling of computational costs on classical computers. To this end, we employ expanding the exponent
Externí odkaz:
http://arxiv.org/abs/2406.07364
Publikováno v:
The Journal of Physical Chemistry Letters 15, 8549 (2024)
Cs$_2$AgBiBr$_6$ exhibits promising photovoltaic and light-emitting properties, making it a candidate for next-generation solar cells and LED technologies. Additionally, it serves as a model system within the family of halide double perovskites, offe
Externí odkaz:
http://arxiv.org/abs/2405.20017
Crystalline alloys and related mixed systems make up a large family of materials with high tunability which have been proposed as the solution to a large number of energy related materials design problems. Due to the presence of chemical order and di
Externí odkaz:
http://arxiv.org/abs/2405.14787
Autor:
Zograf, George, Yankovich, Andrew B., Küçüköz, Betül, Agrawal, Abhay V., Polyakov, Alexander Yu., Ciers, Joachim, Eriksson, Fredrik, Haglund, Åsa, Erhart, Paul, Antosiewicz, Tomasz J., Olsson, Eva, Shegai, Timur O.
Transition metal dichalcogenide (TMD) materials have attracted substantial interest due to their remarkable excitonic, optical, electrical, and mechanical properties, which are highly dependent on their crystal structure. Controlling the crystal stru
Externí odkaz:
http://arxiv.org/abs/2405.12859
Publikováno v:
ACS Energy Letters 9, 3947 (2024)
Two-dimensional (2D) halide perovskites (HPs) are promising materials for various optoelectronic applications, yet a comprehensive understanding of their dynamics is still elusive. Here, we offer insight into the dynamics of prototypical 2D HPs based
Externí odkaz:
http://arxiv.org/abs/2405.08336