First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials
One of the fundamental properties of semiconductors is their ability to support highly tunable
electric currents in the presence of electric fields or carrier concentration gradients. These …
electric currents in the presence of electric fields or carrier concentration gradients. These …
Quantum ESPRESSO toward the exascale
Q uantum ESPRESSO is an open-source distribution of computer codes for quantum-
mechanical materials modeling, based on density-functional theory, pseudopotentials, and …
mechanical materials modeling, based on density-functional theory, pseudopotentials, and …
[HTML][HTML] A review on charged-particle transport modeling for laser direct-drive fusion
Inertial confinement fusion (ICF) with the laser-indirect-drive scheme has recently made a
tremendous breakthrough recently after decades of intensive research effort. Taking this …
tremendous breakthrough recently after decades of intensive research effort. Taking this …
First-Principles Study of 2D Haeckelite C7N as a High-Capacity Anode for Post-Lithium-Ion Batteries
Post-Li batteries based on Na, K, Ca, and Mg offer compelling alternatives to Li ones, whose
resources are scarce and unevenly distributed in the earth's crust. However, the …
resources are scarce and unevenly distributed in the earth's crust. However, the …
Probing atomic physics at ultrahigh pressure using laser-driven implosions
Spectroscopic measurements of dense plasmas at billions of atmospheres provide tests to
our fundamental understanding of how matter behaves at extreme conditions. Developing …
our fundamental understanding of how matter behaves at extreme conditions. Developing …
From Non-Magnetic to Magnetic: A First-Principles Study of the Emergence of Magnetism in 2D (Nb1–xTix)4C3 MXenes
MXene solid solutions have attracted intense attention due to their various properties that
are potentially useful for emerging technological applications. In particular, magnetic 2D …
are potentially useful for emerging technological applications. In particular, magnetic 2D …
[HTML][HTML] Electronic transport in copper–graphene composites
We investigate electronic transport properties of copper–graphene (Cu–G) composites using
a density-functional theory (DFT) framework. Conduction in composites is studied by varying …
a density-functional theory (DFT) framework. Conduction in composites is studied by varying …
2D monolayers for superior transparent electromagnetic interference shielding
With countless modern technologies utilizing wireless communication, materials that can
selectively allow transmission of visible light and prevent transmission of low frequency GHz …
selectively allow transmission of visible light and prevent transmission of low frequency GHz …
Anomalous electronic and thermoelectric transport properties in cubic antiperovskite
We use first-principles calculations combined with self-consistent phonon (SCP) theory,
electron-phonon (e-ph) coupling, and the Boltzmann transport equation (BTE) to investigate …
electron-phonon (e-ph) coupling, and the Boltzmann transport equation (BTE) to investigate …
Manipulation of Spin–Orbit Torque in Tungsten Oxide/Manganite Heterostructure by Ionic Liquid Gating and Orbit Engineering
W Liu, L Liu, B Cui, S Cheng, X Wu, B Cheng, T Miao… - ACS …, 2023 - ACS Publications
Spin–orbit coupling (SOC) is the interaction between electron's spin and orbital motion,
which could realize a charge-to-spin current conversion and enable an innovative method to …
which could realize a charge-to-spin current conversion and enable an innovative method to …