Photocatalytical Properties and Theoretical Analysis of N, Cd-Codoped TiO2 Synthesized by Thermal Decomposition Method by Hongtao Gao, Bing Lu, Fangfang Liu, Yuanyuan Liu, Xian Zhao

“…The effect of the incorporation of N and Cd on electronic structure and optical properties of TiO2 was studied by first-principle calculations on the basis of density functional theory (DFT). …”
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Tradition, modernism, and apartheid by D. Goosen

“…Traditional thought understood being as emanating from, and returning to a first principle, namely the Good (Plato), the One (Plotinus), or God (Aquinas). …”
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TOMO AKVINIEČIO MORALĖS FILOSOFIJA by Dalia Marija Marija Stančienė

“…This precept is the first principle of Aquinas’ ethics. In relation with the natural inclinations it produces other four important precepts: human life is to be preserved and reproduced, man has to know truth about God and live in society. …”
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Effects of Vacancy Cluster Defects on Electrical and Thermodynamic Properties of Silicon Crystals by Pei-Hsing Huang, Chi-Ming Lu

“…A first-principle plane-wave pseudopotential method based on the density function theory (DFT) was employed to investigate the effects of vacancy cluster (VC) defects on the band structure and thermoelectric properties of silicon (Si) crystals. …”
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Multi-parameter control of photodetection in van der Waals magnet CrSBr by Shiqi Yang, Zhigang Song, Yuchen Gao, Leyan Huang, Xinyue Huang, Pingfan Gu, Wenjing Liu, Zuxin Chen, Yu Ye

“…Additionally, the unique spin-charge coupling engenders a photon energy-dependent photocurrent that is modulated by an external field and is validated by first-principle calculations. Our findings elucidate the effective multi-parameter control of photodetection based on vdWs magnet CrSBr, highlighting its potential applications in cutting-edge optoelectronic devices and as a highly sensitive probe medium.…”
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Р. DESCARTES: PRINCIPLES OF RATIONALISTIC METHOD AND MORALITY (TO THE QUESTION ON THE METHODS OF SCIENTIFIC RESEARCH IN THE FIELD OF PHILOSOPHY AND SOCIAL WORK) by Оксана ОСЕТРОВА

“…In terms of ratio: special attention should be paid to understanding the essence of the first principle of R.Descartes’ rationalist method, which provides for a comprehensive scientific justification for the choice of simple and obvious truths as the basis for further development of scientific research, which will refute the non-obviousness of the obvious, as well as a careful approach to identifying keywords within it. 2. …”
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Oxygen effect on the performance of β-Ga2O3 enhancement mode MOSFETs heteroepitaxially grown on a sapphire by Yueh-Han Chuang, Fu-Gow Tarntair, Tzu-Wei Wang, Anoop Kumar Singh, Po-Liang Liu, Dong-Sing Wuu, Hao-Chung Kuo, Xiuling Li, Ray-Hua Horng

“…X-ray photoelectron spectroscopy analysis suggests that this improvement is due to reduced oxygen vacancies and minimized Al diffusion from the substrate. First-principle simulations further confirmed this phenomenon.…”
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Model-based fed-batch cultivation of Viola odorata plant cells exhibiting antimalarial and anticancer activity by R. Babu, Manokaran Veeramani, Wallepure Aadinath, Vignesh Muthuvijayan, Shailja Singh, Smita Srivastava

“…Sufficient nutrient feeding strategies were developed using first principle-based mathematical modelling to overcome substrate inhibition and achieve higher cell density in the reactor. …”
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Atomic-scale intercalation and defect engineering for enhanced magnetism and optoelectronic properties in atomically thin GeS by Anthony C. Iloanya, Srihari M. Kastuar, Gour Jana, Chinedu E. Ekuma

“…Using large-scale, first-principles many-body simulations that account for randomly distributed sulfur vacancies and the dielectric screening within the hybrid material, we show the tunability of the optoelectronic features. …”
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Giant gate modulation of antiferromagnetic spin reversal by the magnetoelectric effect by Kakeru Ujimoto, Hiroki Sameshima, Kentaro Toyoki, Takahiro Moriyama, Kohji Nakamura, Yoshinori Kotani, Motohiro Suzuki, Ion Iino, Naomi Kawamura, Ryoichi Nakatani, Yu Shiratsuchi

“…From the first-principles calculation and the thickness effect on the offset electric field, we found that the interfacial magnetoelectric effect emerged. …”
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Predicting the structure and stability of oxide nanoscrolls from dichalcogenide precursors by Adway Gupta, Arunima K. Singh

“…In this work, we employ data mining, first-principles simulations, and physio-mechanical models to theoretically examine the potential of other dichalcogenide precursors to form oxide nanoscrolls. …”
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Ab Initio Study of Optoelectronic and Magnetic Properties of Ternary Chromium Chalcogenides by Marc Ong, Mahmoud Hammouri, Radi A. Jishi

“…Using first-principles calculations, we investigate the magnetic order in the ground state of several ternary chromium chalcogenide compounds. …”
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A generic self-learning emotional framework for machines by Alberto Hernández-Marcos, Eduardo Ros

“…However, researchers seeking to endow machines with this advantage lack a clear theory from cognitive neuroscience describing emotional elicitation from first principles, namely, from raw observations to specific affects. …”
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Doping of TiO2 Polymorphs for Altered Optical and Photocatalytic Properties by Xiliang Nie, Shuping Zhuo, Gloria Maeng, Karl Sohlberg

“…Dopant effects on the band gap and photocatalytic activity are interpreted with reference to a simple qualitative picture of the TiO2 electronic structure, which is supported with first-principles calculations.…”
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Thermodynamic description of the C-Ge and C-Mg systems by Hu B., Du Y., Xu H., Sun W., Zhang W.W., Zhao D.

“…The enthalpy of formation for Mg2C3, the experimental value of which is not available in the literature, is obtained via first-principles calculation to refine the thermodynamic modeling of the C-Mg system. …”
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Enhanced Conductivity of Multilayer Copper–Carbon Nanofilms via Plasma Immersion Deposition by Haotian Weng, Xiwu Zhang, Xuan Liu, Yunhui Tang, Hewei Yuan, Yang Xu, Kun Li, Xiaolu Huang

“…By applying effective medium theory, first-principles calculations, and density of states analysis, the critical roles of copper atom adsorption sites and electron migration pathways within the nanocarbon film were analyzed, elucidating the mechanism of the conductivity enhancement. …”
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A thermodynamic description of metastable c-TiAlZrN coatings with triple spinodally decomposed domains by Zhou J., Zhang L., Chen L., Du Y., Liu Z.K.

“…The thermodynamic descriptions for the three boundary binaries were directly taken from either the CALPHAD assessment or the first-principles results available in the literature except for a re-adjustment of the pseudo-binary c-AlN/c-ZrN system based on the experimental phase equilibria in the pseudo-ternary system. …”
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Calculated mixing enthalpies of 11 IIB-IVB and IIB-VB binary alloy systems using a subregular model by Bangwei Z., Xiaolin S., Shuzhi L., Xiaojian Y., Haowen X.

“…There have been no theoretical calculations of the mixing enthalpies for group B metal alloy systems using the famous Miedema theory or from first principles. Therefore such systematic calculations for the 11 group IIB－IVB and IIB－VB binary alloy systems are performed for the first time using a subregular model. …”
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