Zobrazeno 1 - 10
of 298
pro vyhledávání: '"EGGER, David"'
Autor:
Zhu, Xiangzhou, Egger, David A.
Anharmonic atomic motions can strongly influence the optoelectronic properties of materials but how these effects are connected to the underlying phonon band structure is not understood well. We investigate how the electronic band gap is influenced b
Externí odkaz:
http://arxiv.org/abs/2406.05201
Autor:
Miyagawa, Takeru, Krishnan, Namita, Grumet, Manuel, Baecker, Christian Reverón, Kaiser, Waldemar, Egger, David A.
Solid-state ion conductors (SSICs) have emerged as a promising material class for electrochemical storage devices and novel compounds of this kind are continuously being discovered. High-throughout approaches that enable a rapid screening among the p
Externí odkaz:
http://arxiv.org/abs/2401.11244
Autor:
Caicedo-Dávila, Sebastián, Cohen, Adi, Motti, Silvia G., Isobe, Masahiko, McCall, Kyle M., Grumet, Manuel, Kovalenko, Maksym V., Yaffe, Omer, Herz, Laura M., Fabini, Douglas H., Egger, David A.
Metal halide perovskites have shown great performance as solar energy materials, but their outstanding optoelectronic properties are paired with unusually strong anharmonic effects. It has been proposed that this intriguing combination of properties
Externí odkaz:
http://arxiv.org/abs/2310.03408
Autor:
Schwade, Martin, Schilcher, Maximilian J., Baecker, Christian Reverón, Grumet, Manuel, Egger, David A.
Finite-temperature calculations are relevant for rationalizing material properties yet they are computationally expensive because large system sizes or long simulation times are typically required. Circumventing the need for performing many explicit
Externí odkaz:
http://arxiv.org/abs/2308.08897
Raman spectroscopy is an important characterization tool with diverse applications in many areas of research. We propose a machine learning method for predicting polarizabilities with the goal of providing Raman spectra from molecular dynamics trajec
Externí odkaz:
http://arxiv.org/abs/2307.10578
Autor:
Schilcher, Maximilian J., Abramovitch, David J., Mayers, Matthew Z., Tan, Liang Z., Reichman, David R., Egger, David A.
Halide pervoskites are an important class of semiconducting materials which hold great promise for optoelectronic applications. In this work we investigate the relationship between vibrational anharmonicity and dynamic disorder in this class of solid
Externí odkaz:
http://arxiv.org/abs/2305.13682
Autor:
Seidl, Stefan A., Zhu, Xiangzhou, Reuveni, Guy, Aharon, Sigalit, Gehrmann, Christian, Caicedo-Dávila, Sebastián, Yaffe, Omer, Egger, David A.
We determine the impact of anharmonic thermal vibrations on the fundamental band gap of CsPbBr$_3$, a prototypical model system for the broader class of halide perovskite semiconductors. Through first-principles molecular dynamics and stochastic calc
Externí odkaz:
http://arxiv.org/abs/2303.01603
Autor:
Reuveni, Guy, Diskin-Posner, Yael, Gehrmann, Christian, Godse, Shravan, Gkikas, Giannis G., Buchine, Isaac, Aharon, Sigalit, Korobko, Roman, Stoumpos, Constantinos C., Egger, David A., Yaffe, Omer
We show that formamidinium lead bromide is unique among the halide perovskite crystals because its inorganic sub-lattice exhibits intrinsic local static disorder that co-exists with a well-defined average crystal structure. Our study combines THz-ran
Externí odkaz:
http://arxiv.org/abs/2211.06904
Autor:
Brenner, Thomas M., Grumet, Manuel, Till, Paul, Asher, Maor, Zeier, Wolfgang G., Egger, David A., Yaffe, Omer
We employ THz-range temperature-dependent Raman spectroscopy and first-principles lattice-dynamical calculations to show that the undoped sodium ion conductors Na$_3$PS$_4$ and isostructural Na$_3$PSe$_4$ both exhibit anharmonic lattice dynamics. The
Externí odkaz:
http://arxiv.org/abs/2203.07955
Autor:
Ziegler, Jonas D., Lin, Kai-Qiang, Meisinger, Barbara, Zhu, Xiangzhou, Kober-Czerny, Manuel, Nayak, Pabitra K., Vona, Cecilia, Taniguchi, Takashi, Watanabe, Kenji, Draxl, Claudia, Snaith, Henry J., Lupton, John M., Egger, David A., Chernikov, Alexey
Two-dimensional halide perovskites are among intensely studied materials platforms profiting from solution based growth and chemical flexibility. They feature exceptionally strong interactions among electronic, optical as well as vibrational excitati
Externí odkaz:
http://arxiv.org/abs/2201.11589