Results 11 to 20 of about 1,854,178 (340)
First-principles calculations for topological quantum materials [PDF]
Nature Reviews Physics, 2021 26 pages, 7 ...
Jiewen Xiao, Binghai Yan
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Magnetic-Moment-Induced Metal–Insulator Transition in ThMnXN (X = As, P): A First Principles Study
Magnetochemistry, 2022 In this work, we show magnetic-moment-induced metal–insulator transitions in ThMnXN (X = As, P) and elucidate some of the experimentally observed results obtained by Zhang et al. through a first principles density functional study.
Smritijit Sen, Haranath Ghosh
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HMX/NMP cocrystal explosive: first-principles calculations [PDF]
Journal of Molecular Modeling, 2021 Abstract The band structure, total density of states and atomic orbit projected density of states analysis were performed to investigate HMX/NMP cocrystal by using the first-principles calculations. Results show that the HMX/NMP cocrystal is equipped with a direct band gap and the interactions between HMX and NMP molecules are rather weak.
Yi-Hua Du +5 more
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Nanomaterials, 2023 The potential application of borophene as a sensing material for gas-sensing devices is investigated in this work. We utilize density functional theory (DFT) to systematically study the adsorption mechanism and sensing performance of χ3-borophene to ...
Jia-Xing Duan +3 more
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Thermodynamic modeling of the Sc-Zn system coupled with first-principles calculation [PDF]
Journal of Mining and Metallurgy. Section B: Metallurgy, 2012 The Sc-Zn system has been critically reviewed and assessed by means of CALPHAD (CALculation of PHAse Diagram) approach. By means of first-principles calculation, the enthalpies of formation at 0 K for the ScZn, ScZn2, Sc17Zn58, Sc3Zn17 and ScZn12 have
Tang C. +8 more
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Materials Research Letters, 2022 Stable L12 structured Cr3Cu precipitates were determined in a Cu-4.06Cr-1.25Nb alloy rather than b.c.c. structured Cr precipitates by transmission electron microscope (TEM) and three-dimension atom probe tomography (3DAP) at 450 oC.
Y. H. Yang +7 more
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In-Plane Strain Tuned Electronic and Optical Properties in Germanene-MoSSe Heterostructures
Nanomaterials, 2022 DFT calculations are performed to investigate the electronic and optical absorption properties of two-dimensional heterostructures constructed by Janus MoSSe and germanene.
Qing Pang +6 more
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Comprehensive mechanism of ferromagnetism enhancement in nitrogen-doped graphene
New Journal of Physics, 2021 Realizing the strong ferromagnetism (FM) with both the Curie temperature above room temperature and high magnetization in graphene, is key for its real application in future spintronics.
Maoyun Di +6 more
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Adsorption and Sensing Properties of Formaldehyde on Chemically Modified Graphene Surfaces
Crystals, 2022 Chemically modifying graphene (such as chemical doping) is a commonly used method to improve its formaldehyde sensing properties, but the microscopic mechanisms of heteroatoms in the adsorption and sensing process are still unclear.
Lunwei Yang +4 more
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Journal of Materials Research and Technology, 2022 Based on first-principles calculations, the adsorption and diffusion of the nitrogen atoms in Ti bulk and Ti surface layer were studied. Al doping is considered in the study of the surface layer.
Guotan Liu +7 more
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