Article
Chemistry, Physical
You-Zhao Lan
Summary: The study performs calculations based on the many-body Bethe-Salpeter equation eigenstates for the linear and nonlinear optical properties of solid C60 fullerene, including OPA, THG, DFWM, and ESHG spectra. The overall agreement between theoretical and experimental results is good, and the type of nonlinear polarization resonances for characteristic peaks of the THG process was determined. The DFWM spectrum shows excellent agreement with available experimental results in terms of line shape and peak positions.
Article
Materials Science, Multidisciplinary
W. O. Santos, F. M. O. Moucherek, A. C. Dias, E. Moreira, D. L. Azevedo
Summary: The monoclinic 1T'-RuO2 monolayer was investigated using density functional theory. The calculations considered norm-conserved pseudopotentials within the generalized gradient approximation and the hybrid functional HSE06. The study revealed significant absorption in the ultraviolet and visible regions, strong optical linear dichroism, and relevant excitonic effects with an exciton binding energy of 0.69 eV.
JOURNAL OF MATERIALS RESEARCH
(2023)
Article
Materials Science, Multidisciplinary
Yiming Ren, Yonghong Hu, Zhenglong Hu, Li Xue
Summary: The effects of Zn atoms on the electronic and optical properties of CuGaSe2 were investigated through first-principles calculations. It was found that the participation of Zn can improve the optical properties of solar cells.
RESULTS IN PHYSICS
(2021)
Article
Energy & Fuels
Yong Pan, Ende Yu
Summary: By applying first-principles calculations, the study investigates the hydrogenation behavior, electronic and optical properties of H-doped FeS2. The results indicate that cubic FeS2 is more efficient for hydrogen storage, and hydrogenated FeS2 exhibits strong electronic interaction.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2021)
Article
Materials Science, Multidisciplinary
Jing Liu, Yuanchang Li
Summary: This study proposes a new design concept based on the unique feature of an excitonic insulator, negative exciton transition energy (E-t). Through first-principles calculations and experiments on one-dimensional organometallic wire, the viability of this concept is demonstrated. Substitutional doping allows for tuning the photon detection ability, providing wavelength selectivity, reduced thermal disturbance, and increased working temperature.
Article
Materials Science, Multidisciplinary
Ju Li, Xiao Zhang, Zhenghui Fang, Xinyu Cao, Yining Li, Chang Sun, Zhengwei Chen, Feifei Yin
Summary: Y5Si3 is an air- and water- stable electride with unique electronic structure that promotes ammonia synthesis. The anionic electrons are mainly contributed by the Y-4d orbital, forming a valence band near the Fermi energy level. The compound is found to be a brittle metal with weak anisotropy based on calculated optical and mechanical properties.
RESULTS IN PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Eleonora Pavoni, Mircea Gabriel Modreanu, Elaheh Mohebbi, Davide Mencarelli, Pierluigi Stipa, Emiliano Laudadio, Luca Pierantoni
Summary: In this study, the electronic and optical properties of MoO3 and MoO2 were investigated using Density Functional Theory calculations. The Meta Generalized Gradient Approximation (MGGA) SCAN functional and PseudoDojo pseudopotential were used for the first time to understand the nature of different Mo-O bonds in these materials. The calculated density of states, band structure, and optical properties were validated with experimental results, showing that the proposed theoretical techniques accurately reproduce the properties of both MoO2 and MoO3 systems.
Article
Chemistry, Applied
Wei Hu, Fengjuan Si, Hongtao Xue, Fuling Tang, Wensheng Li
Summary: The crystal structure and photoelectric properties of the CsPbI3/SnO2 interface were studied at the atomic and electronic levels using first principles calculations. Electronic band structure calculations revealed a band gap of about 1.48 eV for cubic CsPbI3, while the SnO2/CsPbI3 interface exhibited new electronic density of states near the Fermi level due to the contribution of specific orbitals. Static dielectric constant of crystal CsPbI3 was determined to be 6.22 with an optical band gap of approximately 1.48 eV.
Article
Engineering, Electrical & Electronic
Yiming Ren, Yonghong Hu, Zhenglong Hu, Li Xue
Summary: The electronic and optical properties of CuGaSe2 with different anion positions were investigated using first principles calculations. It was found that by controlling the fractional position of anions, the properties of CuGaSe2 can be optimized.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2021)
Article
Chemistry, Multidisciplinary
Yong Pan
Summary: We studied the effects of alloying elements (Cu, Ag, and Au) on the electronic and optical properties of α-Ga2O3 and found that Cu-doped α-Ga2O3 is more stable compared to Ag and Au doped α-Ga2O3. The alloying elements can expand the volume and lattice of α-Ga2O3 due to differences in valence electronic density. We demonstrated the ultraviolet properties of α-Ga2O3, but adding alloying elements shifts the band gap from the ultraviolet to visible light region and improves the storage optical properties of Ga2O3.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2023)
Article
Physics, Condensed Matter
Razieh Momeni Feili, Reihan Nejatipour, Mehrdad Dadsetani
Summary: The present study calculates and interprets the optical properties of Sc2CT2 and Hf2CO2 MXene semiconductors using a specific method and equation, revealing the presence of excitonic structures and spectral features in the energy loss function.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
(2023)
Article
Chemistry, Physical
Sheng Jiang, Chaohao Hu, Dianhui Wang, Yan Zhong, Chengying Tang
Summary: The properties of SrCu2O2 crystals, including structural, electronic, optical, mechanical, lattice dynamics, and electronic transport, were investigated through first-principles calculations. The calculated band gap of SrCu2O2 using HSE hybrid functional matches the experimental value of approximately 3.33 eV. Optical parameters calculation shows a strong response of SrCu2O2 to visible light. Elastic constants and phonon dispersion calculations indicate the excellent stability of SrCu2O2 in mechanical and lattice dynamics. The analysis of calculated electron and hole mobilities, along with their effective masses, confirms the high separation and low recombination efficiency of photoinduced carriers in SrCu2O2.
Article
Optics
Xuesong Wang, Chen Heng, Zheng Qiao, Lixin Ning
Summary: In this study, a first-principles investigation was conducted on Bi3+-activated ALuGeO4 phosphors, revealing that the variation in emission wavelength is attributed to the different degrees of local structural distortions.
JOURNAL OF LUMINESCENCE
(2022)
Article
Materials Science, Ceramics
Lu Ren, Hao Wang, Bingtian Tu, Xiao Zong, Weimin Wang, Zhengyi Fu
Summary: First-principles calculations were used to investigate the composition-dependent optical properties of Mg5xAl23-5xO27+5xN5-5x systems. The results showed that UV absorption blue-shifted and refractive index decreased with increasing x.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2021)
Article
Materials Science, Multidisciplinary
Hao-Jen You, Bo-Ying Su, Yi-Ting Chiang, Tse-Hsiao Li, Hsu-Shen Chu, Hsin Lin
Summary: The thermoelectric properties of n-type doped Sr2Si and Sr2Ge were investigated using first-principles density functional theory calculations and semi-classical Boltzmann transport theory. The multi-band feature in the conduction band of Sr2Ge leads to a higher Seebeck coefficient, resulting in a higher power factor. The phonon transport calculations predict ultra-low lattice thermal conductivity for both materials, with a maximum figure of merit of 1.44 for Sr2Ge at 900 K.
MATERIALS TODAY PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Chia-Hao Lee, Abid Khan, Di Luo, Tatiane P. Santos, Chuqiao Shi, Blanka E. Janicek, Sangmin Kang, Wenjuan Zhu, Nahil A. Sobh, Andre Schleife, Bryan K. Clark, Pinshane Y. Huang
Article
Physics, Applied
Saima A. Siddiqui, Joseph Sklenar, Kisung Kang, Matthew J. Gilbert, Andre Schleife, Nadya Mason, Axel Hoffmann
JOURNAL OF APPLIED PHYSICS
(2020)
Review
Physics, Condensed Matter
J. Lloyd-Hughes, P. M. Oppeneer, T. Pereira dos Santos, A. Schleife, S. Meng, M. A. Sentef, M. Ruggenthaler, A. Rubio, I Radu, M. Murnane, X. Shi, H. Kapteyn, B. Stadtmuller, K. M. Dani, F. H. da Jornada, E. Prinz, M. Aeschlimann, R. L. Milot, M. Burdanova, J. Boland, T. Cocker, F. Hegmann
Summary: In the 60 years since the invention of the laser, numerous fields of research have been developed based on these bright, coherent light sources. Ultrafast spectroscopy and imaging techniques allow for the exploration of light-matter interaction at very short timescales, providing crucial insights into dynamical motion of charges, spins, and atoms.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2021)
Article
Chemistry, Multidisciplinary
Alina Kononov, Andre Schleife
Summary: Using first-principles calculations, the study uncovers and explains a new type of anomalous low-velocity stopping effect in proton-irradiated graphene, attributing it to enhanced electron capture from sigma- and pi-orbitals. The analysis of electron emission suggests that backward emission is more sensitive to proton trajectory, potentially leading to higher contrast images in ion microscopy. For slow protons, a steep drop in emission is observed, consistent with predictions from analytical models.
Article
Physics, Multidisciplinary
Jiuyu Sun, Cheng-Wei Lee, Alina Kononov, Andre Schleife, Carsten A. Ullrich
Summary: Linear-response time-dependent density-functional theory (TDDFT) can accurately describe excitonic features in the optical spectra of insulators and semiconductors. By utilizing real-time TDDFT, it is possible to model excitons and study femtosecond exciton dynamics following short-pulse excitations, with potential extensions into the nonlinear regime.
PHYSICAL REVIEW LETTERS
(2021)
Article
Computer Science, Interdisciplinary Applications
Xiao Zhang, Sebastian Achilles, Jan Winkelmann, Roland Haas, Andre Schleife, Edoardo Di Napoli
Summary: In the past decade, there has been rapid growth in massively parallel computing clusters, with seamless integration of software and middleware libraries being crucial for the portability and longevity of scientific codes. This work demonstrates the integration of the ChASE library into legacy code for first-principles computation, showing significant speedup and improved scaling behavior. The modernized code enables domain scientists to accurately study complex material systems not accessible before by fully utilizing parallel computing architectures and file systems.
COMPUTER PHYSICS COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
Max Verkamp, Joshua Leveillee, Aastha Sharma, Ming-Fu Lin, Andre Schleife, Josh Vura-Weis
Summary: By measuring femtosecond carrier cooling in the organohalide perovskite semiconductor CH3NH3PbI3 using XUV and optical transient absorption spectroscopy, it was found that the initial hole distribution is 3.5 times hotter than the electron distribution when excited at 400 nm. At a specific carrier density, the holes can cool to less than 1000 K within 400 fs, placing significant constraints on the use of organohalide perovskites in hot carrier photovoltaics.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Chemistry, Physical
Vitaly Gorelov, Lucia Reining, Martin Feneberg, Ruediger Goldhahn, Andre Schleife, Walter R. L. Lambrecht, Matteo Gatti
Summary: This article uses V2O5 as an example to explore how charge-transfer excitations combine to form excitons with large binding energy and electron-hole distance, and explains this phenomenon. By combining various methods, consistent results are obtained.
NPJ COMPUTATIONAL MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Ethan P. Shapera, Andre Schleife
Summary: The field of plasmonics aims to manipulate and control light through nanoscale structuring and choice of materials. By combining online databases, first-principles simulations, and density functional theory (DFT), this study identifies AlCu3, ZnCu, and ZnGa3 as potential new plasmonic metals.
ADVANCED OPTICAL MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Alina Kononov, Alexandra Olmstead, Andrew D. Baczewski, Andre Schleife
Summary: By detecting electrons emitted from the back of the material, higher signal and contrast images can be obtained, making ion-beam microscopy more advantageous in imaging 2D materials.
Article
Physics, Condensed Matter
Alina Kononov, Cheng-Wei Lee, Ethan P. Shapera, Andre Schleife
Summary: This study reevaluates native point defect geometries in alpha-Al2O3 and identifies new defect configurations that could have transformative impacts on our understanding of defect migration pathways in aluminum-oxide scales.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2023)
Article
Materials Science, Multidisciplinary
Kisung Kang, David G. Cahill, Andre Schleife
Summary: In this paper, a comprehensive theoretical description of antiferromagnetic L10-type MnPt is established using density functional theory, the Korringa-Kohn-Rostoker formalism, and a Heisenberg model. The simulations show that the contribution of the magnetic dipole interaction to the magnetocrystalline anisotropy energy is comparable to the spin-orbit contribution. Furthermore, the lowest magnon frequency and THz spin dynamics in this material are predicted.
Article
Materials Science, Multidisciplinary
Alina Kononov, Cheng-Wei Lee, Tatiane Pereira dos Santos, Brian Robinson, Yifan Yao, Yi Yao, Xavier Andrade, Andrew David Baczewski, Emil Constantinescu, Alfredo A. Correa, Yosuke Kanai, Normand Modine, Andre Schleife
Summary: Real-time time-dependent density-functional theory is a promising first-principles framework for describing electron real-time dynamics. This paper discusses recent implementations of this approach, particularly in the context of complex, extended systems. The results include an analysis of the computational cost associated with numerical propagation and the use of absorbing boundary conditions, as well as a comparison to many-body perturbation theory.
MRS COMMUNICATIONS
(2022)
Article
Materials Science, Multidisciplinary
Kisung Kang, Kexin Yang, Krithik Puthalath, David G. Cahill, Andre Schleife
Summary: In this paper, we use first-principles simulations to study the magneto-optical response of AFM metals under external magnetic fields. Our predictions of the spectral dependence of polar magneto-optical Kerr rotation and ellipticity allow us to attribute these effects to breaking of the magnetic symmetry. We show that tilting of magnetic moments affects the exchange interaction, while the spin-orbit interaction remains unaffected. This research provides an understanding of the polar MOKE on a band structure level and highlights the importance of the magnetic susceptibility in searching for materials with large magneto-optical response.
Article
Materials Science, Multidisciplinary
Henrique Vazquez, Alina Kononov, Andreas Kyritsakis, Nikita Medvedev, Andre Schleife, Flyura Djurabekova
Summary: This study demonstrates that under high-energy ion impact, electronic excitation in graphene can result in secondary electron emission, leading to a decrease in energy within the graphene layer. The probability of electron capture decreases rapidly with increasing ion velocity, with secondary electron emission dominating in the high-velocity regime.
