Results 11 to 20 of about 958,961 (292)
Results in Physics, 2023 Bispentazole (N10) is one of the recently-found full-nitrogen energetic materials, which have remarkable performance in the pursuit of higher energy and greener explosive.
Han Qin +6 more
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First–Principles Calculations of Band Offsets in GaAs/AlAs System [PDF]
Progress in Physics of Applied Materials, 2022 The lattice-matched system (GaAs)n/(AlAs)n superlattice is calculated for two different values of n=3 and 6 within ab initio pseudopotential density-functional theory using Quantum Espresso package of program exploiting the ultra-soft atomic ...
Seiyed Hamid Reza Shojaei +1 more
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Condensed Matter Physics, 2023 We report a study on the static and dynamic properties of several liquid 5d transition metals at thermodynamic conditions near their respective melting points. This is performed by resorting to ab initio molecular dynamics simulations in the framework of
D. J. González , L. E. González
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Results in Physics, 2023 Recently, the experimentally fabricated van der Waals bilayer heterostructure of WSe2/SnS2 was found to possess excellent electronic and optoelectronic applications in p-n diode, photodetector and transistor (Yang et al., Nat.
Cong Wang +3 more
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DFT predictions of ferromagnetism in the AlC0.0625N0.9375 and AlC0.125N0.875 compounds
Results in Physics, 2015 We employed density functional theory (DFT) in order to study the structural, electronic, and magnetic properties of pure AlN and C-atom-doped AlN compounds. The calculations were carried out using the method based on pseudopotential, employed exactly as
J.F. Murillo G +2 more
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The electrochemical interface in first-principles calculations
Surface Science Reports, 2020 First-principles predictions play an important role in understanding chemistry at the electrochemical interface. Electronic structure calculations are straightforward for vacuum interfaces, but do not easily account for the interfacial fields and solvation that fundamentally change the nature of electrochemical reactions. Prevalent techniques for first-
Kathleen, Schwarz +1 more
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International Journal of Electrochemical Science, 2020 The regulation of the electrocatalytic activity of an iridium surface using a plasma activation treatment process has been studied experimentally and using first-principles calculations.
Yao Liang +3 more
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Optical Properties of Graphene/MoS2 Heterostructure: First Principles Calculations
Nanomaterials, 2018 The electronic structure and the optical properties of Graphene/MoS2 heterostructure (GM) are studied based on density functional theory. Compared with single-layer graphene, the bandgap will be opened; however, the bandgap will be reduced significantly ...
Bin Qiu +5 more
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Intermediate Band Studies of Substitutional V2+, Cr2+, and Mn2+ Defects in ZnTe Alloys
Applied Sciences, 2020 We present first-principles total-energy density functional calculations to study the intermediate band states of substitutional V2+, Cr2+, and Mn2+ ions in ZnTe alloys.
Jen-Chuan Tung +2 more
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New ZrB$_2$ polymorphs: First-principles calculations
, 2020 Two new hypothetical zirconium diboride (ZrB2) polymorphs: (hP6-P63/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 ...
Maździarz, Marcin, Mościcki, Tomasz
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