Effect of microstructure and neutron irradiation defects on deuterium retention in SiC by Alex Leide, Weicheng Zhong, Isabel Fernandez-Victorio, Isabel Fernandez-Victorio, Duc Nguyen-Manh, Duc Nguyen-Manh, Takaaki Koyanagi

“…Low energy ion implantation caused a high deuterium release temperature, highlighting the sensitivity of deuterium release behaviour to radiation defect characteristics. First principles calculations have been conducted to identify energetically favourable trapping sites in SiC at the HABcVSi and HTSiVC complexes, and migration barriers between interstitial sites. …”
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Unveiling the charge density wave mechanism in vanadium-based Bi-layered kagome metals by Yi-Chen Yang, Soohyun Cho, Tong-Rui Li, Xiang-Qi Liu, Zheng-Tai Liu, Zhi-Cheng Jiang, Jian-Yang Ding, Wei Xia, Zi-Cheng Tao, Jia-Yu Liu, Wen-Chuan Jing, Yu Huang, Yu-Ming Shi, Soonsang Huh, Takeshi Kondo, Zhe Sun, Ji-Shan Liu, Mao Ye, Yi-Lin Wang, Yan-Feng Guo, Da-Wei Shen

“…Here, employing micro-focusing angle-resolved photoemission spectroscopy (μ-ARPES) and first-principles calculations, we systematically studied the unique CDW order in vanadium-based bi-layered kagome metals by comparing ScV6Sn6 with its isostructural counterpart YV6Sn6, which lacks a CDW ground state. …”
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Defect engineering and alloying strategies for tailoring thermoelectric behavior in GeTe and its alloys by Qiyong Chen, Cheng Yang, Tong Xing, Jinyang Xi, Wenqing Zhang, Jiong Yang, Lili Xi

“…This study systematically analyzes intrinsic and extrinsic defects in GeTe and its alloys, focusing on reducing p-type carrier concentration through first-principles calculations. The results reveal that substituting Ge-sites with Bi (BiGe) yields lower donor defect formation energy, effectively reducing p-type carrier concentration of GeTe and its alloys compared to other elemental doping. …”
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Short and long-range magnetic ordering and emergent topological transition in (Mn1−xNix)2P2S6 by Nasaru Khan, Deepu Kumar, Shantanu Semwal, Yuliia Shemerliuk, Bernd Büchner, Koushik Pal, Saicharan Aswartham, Pradeep Kumar

“…Here, we present an in-depth temperature dependent analysis for the bulk single crystals of two-dimensional (Mn1−xNix)2P2S6 with x = 1, 0.7, 0.3, 0 using the Raman spectroscopy supported by first-principles calculations of the phonon frequencies. …”
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Kinetic origin of hysteresis and the strongly enhanced reversible barocaloric effect by regulating the atomic coordination environment by Zi-Bing Yu, Hou-Bo Zhou, Feng-Xia Hu, Jian-Tao Wang, Fei-Ran Shen, Lun-Hua He, Zheng-Ying Tian, Yi-Hong Gao, Bing-Jie Wang, Yuan Lin, Yue Kan, Jing Wang, Yun-Zhong Chen, Ji-Rong Sun, Tong-Yun Zhao, Bao-Gen Shen

“…Here, we report a study of the kinetic origin of hysteresis and the enhanced barocaloric effect (BCE) in MnCoGe-based alloys with ~2% nonmagnetic In atoms. First-principles calculations demonstrate that substituting In atoms at Ge sites rather than Co sites results in a lower energy barrier, indicating a narrower hysteresis for the former. …”
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The Theory of Resonant Cosmic Ray–driven Instabilities—Growth and Saturation of Single Modes by Rouven Lemmerz, Mohamad Shalaby, Christoph Pfrommer, Timon Thomas

“…Here, we study the physics of CR-driven instabilities from first principles, starting from a gyrotropic distribution of CR ions that stream along a background magnetic field. …”
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Conductance Model for Extreme Events: Impact of Auroral Conductance on Space Weather Forecasts by Agnit Mukhopadhyay, Daniel T. Welling, Michael W. Liemohn, Aaron J. Ridley, Shibaji Chakraborty, Brian J. Anderson

“…Despite its importance in predictive investigations of the magnetosphere‐ionosphere coupling, the estimation of ionospheric conductance in the auroral region is precarious in most global first‐principles‐based models. This impreciseness in estimating the auroral conductance impedes both our understanding and predictive capabilities of the magnetosphere‐ionosphere system during extreme space weather events. …”
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Thermosphere‐Ionosphere Modeling With Forecastable Inputs: Case Study of the June 2012 High‐Speed Stream Geomagnetic Storm by Xing Meng, Anthony J. Mannucci, Olga P. Verkhoglyadova, Bruce T. Tsurutani, Aaron J. Ridley, Ja‐Soon Shim

“…In this work, we perform numerical simulations using the first‐principles models Global Ionosphere‐Thermosphere Model (GITM) and Thermosphere‐Ionosphere Electrodynamics General Circulation Model (TIE‐GCM) to address the reliability of thermospheric‐ionospheric forecasts. …”
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The impact of digital technologies on modern society. An example of a social credit rating system in China by A. P. Klimovich

“…The issue on the first principles of Internet building in China has been considered. …”
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Effects of Homogeneous Doping on Electron–Phonon Coupling in SrTiO₃ by Minwoo Park, Suk Bum Chung

“…To describe the very low doping concentration, we tuned the homogeneous background charge, from which we obtained a first-principles result on the doping-dependent phonon frequency that is in good agreement with experimental data for Nb-doped STO. …”
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Thermospheric Neutral Density Variation During the “SpaceX” Storm: Implications From Physics‐Based Whole Geospace Modeling by Dong Lin, Wenbin Wang, Katherine Garcia‐Sage, Jia Yue, Viacheslav Merkin, Joseph M. McInerney, Kevin Pham, Kareem Sorathia

“…We investigate the thermospheric neutral mass density variation during these storms with the Multiscale Atmosphere‐Geospace Environment (MAGE) model, a first‐principles, fully coupled geospace model. Simulated neutral density enhancements are validated by Swarm satellite measurements at the altitude of 400–500 km. …”
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Machine learning Hubbard parameters with equivariant neural networks by Martin Uhrin, Austin Zadoks, Luca Binci, Nicola Marzari, Iurii Timrov

“…In practice, these are obtained either by semi-empirical tuning, requiring prior knowledge, or, more correctly, by using predictive but expensive first-principles calculations. Here, we present a machine learning model based on equivariant neural networks which uses atomic occupation matrices as descriptors, directly capturing the electronic structure, local chemical environment, and oxidation states of the system at hand. …”
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Enhancing CO₂ Adsorption on MgO: Insights into Dopant Selection and Mechanistic Pathways by Shunnian Wu, W. P. Cathie Lee, Hashan N. Thenuwara, Xu Li, Ping Wu

“…In our investigation, we combined first-principles calculations with experimental approaches to explore the crystal and electronic structural changes in MgO doped with high-valence elements (Al, C, Si, and Ti) and their interactions with CO₂. …”
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Mathematical modeling of quorum sensing dynamics in batch culture of luminescent bacterium <i>Photobacterium phosphoreum</i> 1889 by S. I. Bartsev, A. B. Sarangova

“…An illustration of the phenomenological approach is given, which captures the most significant general principles or patterns of interactions; the specific values of the parameters cannot be calculated from the first principles, but are determined empirically. An appropriate interpretation is also chosen empirically and pragmatically. …”
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WALLABY Pilot Survey: Star Formation Enhancement and Suppression in Gas-rich Galaxy Pairs by Qifeng Huang, Jing Wang, Xuchen Lin, Se-Heon Oh, Xinkai Chen, B. Catinella, N. Deg, H. Dénes, B. -Q. For, B. S. Koribalski, K. Lee-Waddell, J. Rhee, A. X. Shen, Li Shao, K. Spekkens, L. Staveley-Smith, T. Westmeier, O. I. Wong, A. Bosma

“…Quantifying the interaction stages and strengths with parameters motivated by first-principles analysis, we find that, at fixed stellar and H i mass, the alteration in the SFR of galaxy pairs starts when their dark matter halos are encountered. …”
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Interface effects in the phase determination of Hf0.5Zr0.5O2 epitaxial thin films by Jesse Schimpf, Wang Zhang, Mahir Manna, Sandhya Susarla, Xue-Zeng Lu, James M. Rondinelli, Lane W. Martin

“…X-ray diffraction and scanning transmission electron microscopy verify the phases present, and capacitor-based studies reveal ferroelectric behavior (or lack thereof) consistent with the phases observed. First-principles calculations suggest that forming oxygen vacancies in Hf0.5Zr0.5O2 lowers its work function, driving electrons away and helping to stabilize the ferroelectric phase. …”
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Septuple XBi2Te4 (X=Ge, Sn, Pb) intercalated MnBi2Te4 for realizing interlayer ferromagnetism and quantum anomalous hall effect by Ruixia Yang, Xiaoxiao Man, Jiahui Peng, Jingjing Zhang, Fei Wang, Fang Wang, Huisheng Zhang, Xiaohong Xu

“…In this study, we propose a novel approach to achieve interlayer ferromagnetic (FM) coupling in MBT bilayer by intercalating the septuple-layer of topological insulators XBi2Te4 (X=Ge, Sn, Pb). Using first-principles calculations, we demonstrate that the p z orbital of the X atom mediates interactions between interlayer Mn atoms, enabling FM coupling. …”
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High-throughput evaluation of half-metallicity of Co2MnSi Heusler alloys using composition-spread films and spin-integrated hard X-ray photoelectron spectroscopy by Ryo Toyama, Shunsuke Tsuda, Yuma Iwasaki, Thang Dinh Phan, Susumu Yamamoto, Hiroyuki Yamane, Koichiro Yaji, Yuya Sakuraba

“…The density of states (DOS) for L21-ordered Co2MnSi with different Mn compositions obtained from first-principles calculation also show the smallest total DOS at EF for x = 27% because of the formation of a clear half-metallic gap in the minority spin channel and the less localized d-states in the majority spin channel, indicating the best half-metallic nature of this composition. …”
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The promotion effect of FeS2 on Sb2S3 bioleaching and Sb speciation transformation by Xing-fu Zheng, Xing-fu Zheng, Xing-fu Zheng, Jin-lan Xia, Jin-lan Xia, Zhen-yuan Nie, Zhen-yuan Nie, Hong-peng Cao, Hong-peng Cao, Rui-Jia Hu, Yu-ting Liang, Hong-chang Liu, Hong-chang Liu

“…In this study, by combining experiments and first-principles density functional theory (DFT) calculations, the impact and related mechanisms of pyrite (FeS2) on stibnite (Sb2S3) bioleaching were studied for the first time. …”
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Integrating biomarkers for hemostatic disorders into computational models of blood clot formation: A systematic review by Mohamad Al Bannoud, Tiago Dias Martins, Silmara Aparecida de Lima Montalvão, Joyce Maria Annichino-Bizzacchi, Rubens Maciel Filho, Maria Regina Wolf Maciel

“…This review highlights a critical gap in the availability of computational models based on phenomenological or first-principles approaches that effectively incorporate affordable and routinely used clinical test results for predicting blood coagulation. …”
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