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JARVIS-DFT
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2020-10-17
相关数据集
Structure, Thermodynamics, and Raman Spectroscopy of Rhenium-Doped Bulk MoS 2 from First Principles
Doping MoS2 with Re is known to alter the electronic, structural, and tribological properties. Re-doped MoS2 has been previously mainly studied in the monolayer or few-layer form but can also be relev
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Hybrid Density Functional Theory study on the formation energies of donor and acceptor N impurities in β-Ga2O3
Shokri, Asiyeh; Melikhov, Yevgen; Syryanyy, Yevgen; Demchenko, Iraida.N., 2024, "Hybrid Density Functional Theory study on the formation energies of donor and acceptor N impurities in β-Ga2O3", https:
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Structure of MAPbI3 surface models in VASP format
Structure of MAPbI 3 surface models in VASP format, with the slab thickness of 6 stoichiometric units, along (001) planes. These models were generated for the study published in reference 1.
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KPROJ: A program for unfolding electronic and phononic bands
We introduce a program named KPROJ that unfolds the electronic and phononic band structure of materials modeled by supercells. The program is based on the k-projection method, which projects the wavef
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