Results 21 to 30 of about 1,127,823 (295)
First-principles calculations for topological quantum materials [PDF]
Nature Reviews Physics, 2021 26 pages, 7 ...
Jiewen Xiao, Binghai Yan
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Metals, 2021 The formation of Zn and Mg segregations at a tilt Σ5{013} grain boundary (GB) in Al and the effects of these solutes on deformation behavior of polycrystalline Al were investigated using ab initio total energy calculations. Using a step-by-step modeling
Andrey Kuznetsov +3 more
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New Zirconium Diboride Polymorphs—First-Principles Calculations [PDF]
Materials, 2020 Two new hypothetical zirconium diboride (ZrB 2 ) polymorphs: (hP6-P6 3 /mmc-space group, no. 194) and (oP6-Pmmn-space group, no. 59), were thoroughly studied under the first-principles density functional theory calculations from the structural, mechanical and thermodynamic properties point of view.
Marcin Maździarz, Tomasz Mościcki
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Theoretical Study on Thermoelectric Properties and Doping Regulation of Mg3X2 (X = As, Sb, Bi)
Metals, 2021 For searching both high-performances and better fits for near-room temperature thermoelectric materials, we here carried out a theoretical study on thermoelectric properties and doping regulation of Mg3X2 (X = As, Sb, Bi) by the combined method of first ...
Xiaofang Wang +3 more
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First-principles investigation of transient current of molecular devices by using complex absorbing potential [PDF]
, 2013 Based on the non-equilibrium Green's function (NEGF) coupled with density function theory (DFT), namely, NEGF-DFT quantum transport theory, we propose an efficient formalism to calculate the transient current of molecular devices under a step-like pulse ...
Chen, J., Wang, J., Zhang, L.
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Crystals, 2023 Doping is an important method to modulate the physical and chemical properties of two-dimensional materials. By substitutional doping, different group IV–VI atoms are doped in GeSe monolayers to compose the doped models, of which the effects are ...
Hao Ni +6 more
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First Principles Calculation of Anomalous Hall Conductivity in Ferromagnetic bcc Fe [PDF]
, 2003 We perform a first principles calculation of the anomalous Hall effect in ferromagnetic bcc Fe. Our theory identifies an intrinsic contribution to the anomalous Hall conductivity and relates it to the k-space Berry phase of occupied Bloch states.
A. H. MacDonald +15 more
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Novel time-saving first-principles calculation method for electron-transport properties [PDF]
, 2010 We present a time-saving simulator within the framework of the density functional theory to calculate the transport properties of electrons through nanostructures suspended between semi-infinite electrodes.
K. Hirose +4 more
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Crystals, 2018 Transferable, low-stress gallium nitride grown on graphene for flexible lighting or display applications may enable next-generation optoelectronic devices. However, the growth of gallium nitride on graphene is challenging.
Han Yan +4 more
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First principles calculation of Manganese based half Heusler compounds
East European Journal of Physics, 2020 The Half-Heusler compounds exhibit a diverse range of tuneable properties including half-metallic ferromagnetism topological insulator, solar cells and thermoelectric converters.
Lalit Mohan +4 more
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