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4 papers · 2 filters
Advanced capabilities for materials modelling with Quantum ESPRESSO
P. Giannozzi, O. Andreussi, T. Brumme +47
Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-…
Double Dirac Point Semimetal in Two-Dimensional Material: Ta2Se3
Yandong Ma, Yu Jing, Thomas Heine
Here, we report by first-principles calculations one new stable 2D Dirac material, Ta2Se3 monolayer. For this system, stable layered bulk phase exists, and exfoliation should be po…
GeP3: A small indirect band gap 2D crystal with high carrier mobility and strong interlayer quantum confinement
Yu Jing, Yandong Ma, Yafei Li +1
We propose a two-dimensional crystal which possesses low indirect band gaps of 0.55 eV (monolayer) and 0.43 eV (bilayer) and high carrier mobilities similar to those of phosphorene…
Electronic structure and oxygen reduction on tunable [Ti(IV)Pc]2+and Ti(II)Pc titanyl-phthalocyanines: A quantum chemical prediction
Jeffrey R. De Lile, Thomas Heine, Su Zhou
The high cost of platinum-based catalysts has hampered the commercialization of polymer electrolyte membrane fuel cells (PEMFCs). Hence, the electronic structure and oxygen reducti…