Nonperturbative mass renormalization effects in nonrelativistic quantum electrodynamics by Davis M. Welakuh, Vasil Rokaj, Michael Ruggenthaler, Angel Rubio

“…We also highlight how these changes compare to the common free-space mass-renormalization approximation employed in electronic structure theory and quantum chemistry. Since such phenomena are enhanced under strong light-matter coupling in a cavity environment they will become relevant for the emerging fields of polaritonic chemistry and cavity materials engineering.…”
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Electronic Origin of Defect States in Fe-Doped LiNbO3 Ferroelectrics by Yuji Noguchi, Ryotaro Inoue, Masaru Miyayama

“…We investigate the role of Fe in the electronic structure of ferroelectric LiNbO3 by density-functional theory calculations. …”
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Roles of doping in enhancing the performance of graphene/graphene-like semiconductors by Yuqi Zhou, Xinbo He, Mengyang Li

“…We will further discuss how these dopants affect the geometry, electronic structure, and mechanical properties of graphene. …”
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Inherent stochasticity, noise and limits of detection in continuous and time-gated fluorescence systems. by Nicholas H Vitale, Arjang Hassibi, Hyongsok Tom Soh, Boris Murmann, Thomas H Lee

“…When the fluorophores are subjected to an arbitrary excitation photon flux, we apply the model and compute the evolution of the probability mass function (pmf) for each quantum state comprising a fluorophore's electronic structure, and hence the dynamics of the resulting emission photon flux. …”
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Modulation Electronic Properties of Silicane/SnSe2 Van der Waals Heterostructures Using External Force and Electric Field by Gang Xu, Yelu He

“…By using first principles, we analyze the electronic structure of silicane/SnSe2 vdWhs in the response to an externally applied electric field and a normal strain. …”
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Through a Lattice Darkly: Shedding Light on Electron-Phonon Coupling in the High Tc Cuprates by D. R. Garcia, A. Lanzara

“…In this review, we present our work using angle-resolved photoemission spectroscopy (ARPES) exploring the role of the lattice on the valence band electronic structure of the cuprates. We introduce the ARPES technique and its unique ability to the probe the effect of bosonic renormalization (or “kink”) on near-EF band structure. …”
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Modulation of Co spin state at Co3O4 crystalline-amorphous interfaces for CO oxidation and N2O decomposition by Yunpeng Long, Xiao Zhu, Chuan Gao, Wenzhe Si, Junhua Li, Yue Peng

“…Crystalline-amorphous interfaces often exhibit unique catalytic properties due to disruptions of long-range order and alterations in electronic structure. However, the mechanisms of molecule activation and spin states at interfaces remain elusive. …”
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Machine learning photodynamics decode multiple singlet fission channels in pentacene crystal by Zhendong Li, Federico J. Hernández, Christian Salguero, Steven A. Lopez, Rachel Crespo-Otero, Jingbai Li

“…The machine-learning-photodynamics resolved the elusive interplay between electronic structure and vibrational relations, enabling fully atomistic excited-state dynamics with multiconfigurational quantum mechanical quality for crystalline pentacene.…”
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Band anisotropy and effective mass renormalization in strained metallic VO2 (101) thin films by A. D’Elia, V. Polewczyk, A. Y. Petrov, G. Vinai, L. Li, C. W. Zou, S. J. Rezvani, A. Marcelli

“…Overall, our results underscore the potential of strain manipulation in tailoring the electronic structure uniformity of thin films, thereby expanding the scope for engineering VO2 functionalities.…”
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Comparative analysis of structure and chemical state of nitrogen-doped multi-walled carbon nanotubes by S. N. Nesov

“…The results obtained in this work can be used to develop methods for modifying the electronic structure of carbon nanostructured materials.…”
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Effect of Electronegativity and Charge Balance on the Visible-Light-Responsive Photocatalytic Activity of Nonmetal Doped Anatase TiO2 by Jibao Lu, Hao Jin, Ying Dai, Kesong Yang, Baibiao Huang

“…The effect of charge balance on the electronic structure was also discussed, and it was found that the charge-balance structures may be more efficient for visible light photocatalytic activities. …”
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Origin of Visible Light Photocatalytic Activity of Ag3AsO4 from First-Principles Calculation by Yan Gong, Hongtao Yu, Xie Quan

“…For clarifying that, the electronic structure and optical properties of Ag3AsO4 have been analyzed by the hybrid density functional method. …”
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Characterization of Layer Number of Two-Dimensional Transition Metal Diselenide Semiconducting Devices Using Si-Peak Analysis by Xian Zhang

“…Atomically thin materials such as semiconducting transition metal diselenide materials, like molybdenum diselenide (MoSe2) and tungsten diselenide (WSe2), have received intensive interests in recent years due to their unique electronic structure, bandgap engineering, ambipolar behavior, and optical properties and have motivated investigations for the next-generation semiconducting electronic devices. …”
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Effect of Hubbard U-corrections on the electronic and magnetic properties of 2D materials: a high-throughput study by Sahar Pakdel, Thomas Olsen, Kristian S. Thygesen

“…Abstract We conduct a systematic investigation of the role of Hubbard U corrections in electronic structure calculations of two-dimensional (2D) materials containing 3d transition metals. …”
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Effect of Fe Concentration on Fe-Doped Anatase TiO2 from GGA + U Calculations by Hsuan-Chung Wu, Sheng-Hong Li, Syuan-Wei Lin

“…To comprehend the photocatalytic mechanisms of anatase Ti1−𝑥Fe𝑥O2 with various concentrations of Fe, this study performed first principles calculations based on density functional theory with Hubbard U on-site correction to evaluate the crystal structure, impurity formation energy, and electronic structure. We adopted the effective Hubbard U values of 8.47 eV for Ti 3d and 6.4 eV for Fe 3d. …”
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Mechanisms of Visible Light Photocatalysis in N-Doped Anatase TiO2 with Oxygen Vacancies from GGA+U Calculations by Hsuan-Chung Wu, Yu-Siang Lin, Syuan-Wei Lin

“…The impurity formation energy, charge density, and electronic structure properties of TiO2 supercells containing substitutional nitrogen, interstitial nitrogen, or oxygen vacancies were evaluated to clarify the mechanisms under visible light. …”
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Unveiling the Multifaceted Nature of Sr2FeMoO6 Double Perovskites: Insights into Electronic and Optical Properties by Hajjami Manal, Oublkacem Ali, Benhouria Younes

“…In order to gain insight into its electronic structure, calculations are performed using the density functional theory (DFT) approach integrated into the Quantum Espresso software package. …”
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Cross-Section Calculations for Electron-Impact Ionization of Pyrimidine Molecule and Its Halogenated Derivatives: 2-Chloropyrimidine, 5-Chloropyrimidine, 2-Bromopyrimidine and 5-Br... by Bożena Żywicka, Paweł Możejko

“…The input data for the BEB calculations concerning electronic structure of the studied targets have been obtained with quantum chemical methods including the Hartree–Fock (H-F) and the outer valence Green function (OVGF) methods. …”
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Computational Investigation of the Electronic and Optical Properties of Planar Ga-Doped Graphene by Nicole Creange, Costel Constantin, Jian-Xin Zhu, Alexander V. Balatsky, Jason T. Haraldsen

“…These calculations demonstrate the effects of hole doping due to direct atomic substitution, where it is found that a disruption in the electronic structure and electron density for small doping levels is due to impurity scattering of the electrons. …”
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Magnetorefractive effect in metallic Co/Pt nanostructures by А. N. Yurasov, D. A. Sayfulina, Т. N. Bakhvalova

“…Since the permittivity of inhomogeneous samples was replaced by a common effective parameter depending on the permittivity of each component, we were able to apply the Drude–Lorentz theory for conductors in a high-frequency alternating field and then estimate the parameters of the electronic structure of the samples being studied. Plasma and relaxation frequencies were calculated for each sample. …”
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