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20022024
most citedAdvanced capabilities for materials modelling with Quantum ESPRESSO

7.7k citations

Showing 2017 · cond-mat.mtrl-sciShow all

12 papers · 2 filters

cond-mat.mtrl-sci20177.7k cited

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-…

cond-mat.mtrl-sci201724 cited

Tailoring Semiconductor Lateral Multi-junctions for Giant Photoconductivity Enhancement

Yutsung Tsai, Zhaodong Chu, Yimo Han +9

Semiconductor heterostructures have played a critical role as the enabler for new science and technology. The emergence of transition metal dichalcogenides (TMDs) as atomically thi…

cond-mat.mtrl-sci201786 cited

Electron Accumulation and Emergent Magnetism in LaMnO3/SrTiO3 Heterostructures

Zuhuang Chen, Zhanghui Chen, Z. Q. Liu +19

Emergent phenomena at polar-nonpolar oxide interfaces have been studied intensely in pursuit of next-generation oxide electronics and spintronics. Here we report the disentanglemen…

cond-mat.mtrl-sci2017405 cited

JDFTx: software for joint density-functional theory

Ravishankar Sundararaman, Kendra Letchworth-Weaver, Kathleen A. Schwarz +3

Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing…

cond-mat.mtrl-sci2017121 cited

Sub-Nanometer Channels Embedded in Two-Dimensional Materials

Yimo Han, Ming-Yang Li, Gang-Seob Jung +5

Two-dimensional (2D) materials are among the most promising candidates for next-generation electronics due to their atomic thinness, allowing for flexible transparent electronics a…

cond-mat.mtrl-sci2017

Confinement Effects on the Crystalline Features of Poly(9,9-dioctylfluorene)

Jaime Martín, Alberto Scaccabarozzi, Aurora Nogales +3

Typical device architectures in polymer-based optoelectronic devices, such as field effect transistors organic light emitting diodes and photovoltaic cells include sub-100 nm semic…