Effects of CdS Buffer Layers on Photoluminescence Properties of Cu2ZnSnS4 Solar Cells by A. Le Donne, S. Marchionna, P. Garattini, R. A. Mereu, M. Acciarri, S. Binetti

“…Broad bands at 1.075 eV and 0.85 eV were detected for the first time under below bandgap excitation of the as-grown CZTS samples at low temperature, which were explained in terms of radiative transitions involving point defect-related levels determined in the literature by first-principles calculations. The emissions observed in the as-grown samples were monitored by both above and below bandgap excitations also in standard CZTS solar cells produced on the same layers. …”
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Nonlinear memristive computational spectrometer by Xin Li, Jie Wang, Feilong Yu, Jin Chen, Xiaoshuang Chen, Wei Lu, Guanhai Li

“…The critical role of Pd ion migration is thoroughly supported by first-principles calculations, numerical simulations, and experimental verification, demonstrating its effectiveness in enhancing device performance. …”
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Efficient anomalous valley Hall effect switching in antiferrovalley MnSe driven by magnetoelectric coupling by Yaping Wang, Xinguang Xu, Weixiao Ji, Wei Sun, Shengshi Li, Yanlu Li, Xian Zhao

“…In this study, we demonstrate, through first-principles calculations and model analysis, that the experimentally synthesized MnSe monolayer is a hitherto unexplored but exceptional antiferrovalley material with spontaneous valley polarization. …”
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Orbital-order as the driving mechanism for superconductivity in ruthenates by Álvaro Adrián Carrasco Álvarez, Sébastien Petit, Wilfrid Prellier, Manuel Bibes, Julien Varignon

“…Here, with parameter-free first-principles calculations, we reveal that superconductivity in A2RuO4 (A = Sr, Ca) emerges due to an electron-phonon mechanism associated with the proximity of an orbital and bond-ordered phase. …”
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Intervalence plasmons in boron-doped diamond by Souvik Bhattacharya, Jonathan Boyd, Sven Reichardt, Valentin Allard, Amir Hossein Talebi, Nicolò Maccaferri, Olga Shenderova, Aude L. Lereu, Ludger Wirtz, Giuseppe Strangi, R. Mohan Sankaran

“…The measured spectra are subsequently reproduced by first-principles calculations based on the contribution of intervalence band transitions to the dielectric function. …”
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Data analysis-based framework for the design and assessment of chemical process plants: a case study in amine gas-treating systems by Rahul Gupta, Gladys Navas, Daniela Galatro

“…This work presents a process-integrity assessment framework to chemical process design that combines first principles, heuristics, vendor specifications, standards/codes, data analysis, and machine learning modelling, hypothesized as an efficient route for optimal process design. …”
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Linear Bending Wave Propagation in Laminar and Turbulent Disks by Callum W. Fairbairn

“…We clearly elucidate the theory from first principles, wherein the general Fourier–Hermite formalism can be simplified to a reduced framework which extends previous results toward locally isothermal disks. …”
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Rotation symmetry mismatch and interlayer hybridization in MoS2-black phosphorus van der Waals heterostructures by Zailan Zhang, Alberto Zobelli, Chaofeng Gao, Yingchun Cheng, Jiuxiang Zhang, Jonathan Caillaux, Lipeng Qiu, Songlin Li, Mattia Cattelan, Viktor Kandyba, Alexei Barinov, Mustapha Zaghrioui, Azzedine Bendounan, Jean-Pascal Rueff, Weiyan Qi, Luca Perfetti, Evangelos Papalazarou, Marino Marsi, Zhesheng Chen

“…Unfolded band structures obtained from first principles simulations precisely describe these multiple effects – all independent of the twist angle – and demonstrates that they arise from strong band hybridization between Mo $${d}_{{z}^{2}}$$ d z 2 and P $${p}_{x}$$ p x orbitals. …”
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Newest Measurements of Hubble Constant from DESI 2024 Baryon Acoustic Oscillation Observations by Wuzheng Guo, Qiumin Wang, Shuo Cao, Marek Biesiada, Tonghua Liu, Yujie Lian, Xinyue Jiang, Chengsheng Mu, Dadian Cheng

“…Baryon acoustic oscillation (BAO) observations released by the DESI survey, allow us to determine H _0 from the first principles. Our method is purely data-driven and relies on unanchored luminosity distances reconstructed from Type Ia supernovae (SN Ia) data and H ( z ) reconstruction from cosmic chronometers. …”
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Layer-by-layer phase transformation in Ti3O5 revealed by machine-learning molecular dynamics simulations by Mingfeng Liu, Jiantao Wang, Junwei Hu, Peitao Liu, Haiyang Niu, Xuexi Yan, Jiangxu Li, Haile Yan, Bo Yang, Yan Sun, Chunlin Chen, Georg Kresse, Liang Zuo, Xing-Qiu Chen

“…This is enabled by developing an efficient machine learning potential with near first-principles accuracy through an on-the-fly active learning method and an advanced sampling technique. …”
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Enhancing thermoelectric properties of ScN films through twin domains by J. More-Chevalier, U.D. Wdowik, J. Martan, T. Baba, S. Cichoň, P. Levinský, D. Legut, E. de Prado, P. Hruška, J. Pokorný, J. Bulíř, C. Beltrami, T. Mori, M. Novotný, I. Gregora, L. Fekete, L. Volfová, J. Lančok

“…The results of our experiments are confronted with those following from the first-principles studies. We find that the ScN/MgO(001) layers with twin-domain structure reveal enhanced thermoelectric properties at elevated temperature as compared to those measured for almost defect- and domain-free layers, namely, enlarged Seebeck coefficient by about 30% and over two and a half times increased figure of merit at 800 K. …”
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Optical detection of bond-dependent and frustrated spin in the two-dimensional cobalt-based honeycomb antiferromagnet Cu3Co2SbO6 by Baekjune Kang, Uksam Choi, Taek Sun Jung, Seunghyeon Noh, Gye-Hyeon Kim, Uihyeon Seo, Miju Park, Jin-Hyun Choi, Min Jae Kim, GwangCheol Ji, Sehwan Song, Hyesung Jo, Seokjo Hong, Nguyen Xuan Duong, Subhasis Samanta, Heung-Sik Kim, Tae Heon Kim, Yongsoo Yang, Sungkyun Park, Jong Mok Ok, Jung-Woo Yoo, Jae Hoon Kim, Changhee Sohn

“…Here, we propose Cu3Co2SbO6 heterostructures as an intriguing candidate, wherein bond-dependent and frustrated spins interact with optical excitons. First-principles spin Hamiltonian calculations and in-plane anisotropic critical fields suggest strong frustration and dominant Kitaev exchange interactions. …”
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Atomic-scale understanding of oxide growth and dissolution kinetics of Ni-Cr alloys by Penghao Xiao, Christine A. Orme, S. Roger Qiu, Tuan Anh Pham, Seongkoo Cho, Michael Bagge-Hansen, Brandon C. Wood

“…To this end, we combine experiments with a first-principles-derived, multiscale computational framework that transcends thermodynamic descriptions to explicitly simulate the kinetic evolution of surface oxides of Ni-Cr alloys as a function of composition, temperature, pH, and applied voltage. …”
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Unlikelihood of a phonon mechanism for the high-temperature superconductivity in La3Ni2O7 by Jing-Yang You, Zien Zhu, Mauro Del Ben, Wei Chen, Zhenglu Li

“…Here, we present a comprehensive first-principles study of the electron-phonon (e-ph) coupling in La3Ni2O7 and its implications on the observed superconductivity. …”
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Lattice defect engineering advances n-type PbSe thermoelectrics by Qian Deng, Xiao-Lei Shi, Meng Li, Xiaobo Tan, Ruiheng Li, Chen Wang, Yue Chen, Hongliang Dong, Ran Ang, Zhi-Gang Chen

“…Detailed micro/nanostructural characterizations and first-principles calculations demonstrate that Cu-induced interstitial defects and nanoprecipitates simultaneously optimize electron and phonon transport properties. …”
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Challenging the ideal strength limit in single-crystalline gold nanoflakes through phase engineering by Tong Zhang, Yuanbiao Tong, Chenxinyu Pan, Jun Pei, Xiaomeng Wang, Tao Liu, Binglun Yin, Pan Wang, Yang Gao, Limin Tong, Wei Yang

“…The maximum strength is reached in HCP nanoflakes thinner than 10 nm. First-principles and molecular dynamics (MD) calculations demonstrate that the mechanical properties arise from the unconventional HCP structure as well as the strong surface effect. …”
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Orientation-selective spin-polarized edge states in monolayer NiI2 by Yu Wang, Xinlei Zhao, Li Yao, Huiru Liu, Peng Cheng, Yiqi Zhang, Baojie Feng, Fengjie Ma, Jin Zhao, Jiatao Sun, Kehui Wu, Lan Chen

“…Spin-polarized scanning tunneling microscopy/spectroscopy experiments visualize orientation-selective spin-polarized edge states in monolayer NiI2 islands. By performing first-principles calculations, we further confirm that spin-polarized edge states are selectively aligning along the Ni-terminated edges rather than the I-terminated edges. …”
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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

“…We have systematically studied the photocatalytic mechanisms of nitrogen doping in anatase TiO2 using first-principles calculations based on density functional theory, employing Hubbard U (8.47 eV) on-site correction. …”
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Picturing Global Substorm Dynamics in the Magnetotail Using Low‐Altitude ELFIN Measurements and Data Mining‐Based Magnetic Field Reconstructions by Xiaofei Shi, Grant K. Stephens, Anton V. Artemyev, Mikhail I. Sitnov, Vassilis Angelopoulos

“…It is shown that in the growth phase, the mismatch between SST19 and ELFIN latitudes is much less than one degree, the capability unattainable for any other empirical or first‐principles model.…”
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TOMO AKVINIEČIO ŽMOGAUS LAISVĖS TEORIJOS TYRIMAI XX AMŽIUJE (I STRAIPSNIS) by Lina Šulcienė

“…The studies of this type put in question traditional Neothomist view maintaining that Aquinas' ethics is theory of natural law which it the basis of the free human actions, so that man's practical decision is deducible from the first principles of natural law. The second line of investigation, introduced in this article, discusses Aquinas' general theory of freedom and free human activity. …”
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