Results 31 to 40 of about 1,854,178 (340)
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 calculation of spin-related quantities for point defect qubit research
npj Computational Materials, 2018 Point defect research in semiconductors has gained remarkable new momentum due to the identification of special point defects that can implement qubits and single photon emitters with unique characteristics.
V. Ivády, I. Abrikosov, Á. Gali
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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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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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Electron–phonon physics from first principles using the EPW code [PDF]
npj Computational Materials, 2023 EPW is an open-source software for ab initio calculations of electron–phonon interactions and related materials properties. The code combines density functional perturbation theory and maximally localized Wannier functions to efficiently compute electron–
Hyungjun Lee +18 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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Calculation of the Anisotropic Coefficients of Thermal Expansion: A First-Principles Approach [PDF]
, 2019 Predictions of the anisotropic coefficients of thermal expansion are needed to not only compare to experimental measurement, but also as input for macroscopic modeling of devices which operate over a large temperature range.
Løvvik, Ole M., Pike, Nicholas A.
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Elastic Properties of CaSiO3 Perovskite from ab initio Molecular Dynamics
Entropy, 2013 Ab initio molecular dynamics simulations were performed to investigate the elasticity of cubic CaSiO3 perovskite at high pressure and temperature. All three independent elastic constants for cubic CaSiO3 perovskite, C11, C12, and C44, were calculated ...
Shigeaki Ono
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