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First-principles calculations of phonon-limited mobility for electrons and ho...
Strain engineering is a widely used technique for enhancing the mobility of charge carriers in semiconductors, but its effect has not yet been fully investigated theoretically.... -
On-site and inter-site Hubbard corrections in magnetic monolayers: The case o...
Hubbard-corrected density-functional theory has proven to be successful in addressing self-interaction errors in 3D magnetic materials. However, the effectiveness of this... -
Noncollinear DFT+U and Hubbard parameters with fully-relativistic ultrasoft p...
The magnetic, noncollinear parametrization of Dudarev's DFT+U method is generalized to fully-relativistic ultrasoft pseudopotentials. We present the definition of the DFT+U... -
Phonon self-energy corrections: To screen, or not to screen
First-principles calculations of phonons are often based on the adiabatic approximation and on Brillouin-zone samplings that might not always be sufficient to capture the... -
Phonon self-energy corrections: To screen, or not to screen
First-principles calculations of phonons are often based on the adiabatic approximation and on Brillouin-zone samplings that might not always be sufficient to capture the... -
Berry curvature signatures in chiroptical excitonic transitions
The topology of the electronic band structure of solids can be described by its Berry curvature distribution across the Brillouin zone. We theoretically introduce and... -
High-throughput calculation of interlayer van der Waals force validated with ...
Interlayer binding strength is an important property of two-dimensional (2D) materials in various occasions including exfoliation and heterostructure construction. Though there... -
Phonon self-energy corrections: To screen, or not to screen
First-principles calculations of phonons are often based on the adiabatic approximation, and Brillouin-zone samplings that might not always be sufficient to capture the... -
Long-range electrostatic contribution to the electron-phonon couplings and mo...
Charge transport plays a crucial role in manifold potential applications of two-dimensional materials, including field effect transistors, solar cells, and transparent... -
Thermal conductivity of glasses above the plateau: first-principles theory an...
Predicting the thermal conductivity of glasses from first principles has hitherto been a prohibitively complex problem. In fact, past works have highlighted challenges in... -
Thermal conductivity of glasses: first-principles theory and applications
Predicting the thermal conductivity of glasses from first principles has hitherto been a very complex problem. The established Allen-Feldman and Green-Kubo approaches employ... -
Towards high-throughput many-body perturbation theory: efficient algorithms a...
The automation of ab initio simulations is essential in view of performing high-throughput (HT) computational screenings oriented to the discovery of novel materials with... -
Gap opening in double-sided highly hydrogenated free-standing graphene
Conversion of graphene into pure free-standing graphane — where each C atom is sp³ bound to a hydrogen atom — has not been achieved so far, in spite of numerous experimental... -
First principles correction scheme for linear-response time-dependent density...
Linear-response time-dependent density functional theory (LR-TDDFT) for core level spectroscopy using standard local functionals suffers from self-interaction error and a lack... -
Relative abundance of Z2 topological order in exfoliable two-dimensional insu...
Quantum spin Hall insulators (QSHIs) make up a class of two-dimensional materials with a finite electronic band gap in the bulk and gapless helical edge states. Some of the... -
Magnetoresistance from Fermi surface topology
In this work, we investigate the transverse magnetoresistance of materials by combining the Fermi surfaces calculated from first principles with the Boltzmann transport theory... -
Ab initio real-time quantum dynamics of charge carriers in momentum space
Application of the nonadiabatic molecular dynamics (NAMD) approach is severely limited to studying carrier dynamics in the momentum space, since a supercell is required to... -
First-principles predictions of Hall and drift mobilities in semiconductors
Carrier mobility is one of the defining properties of semiconductors. Significant progress on parameter-free calculations of carrier mobilities in real materials has been made... -
Understanding thermal quenching of photoluminescence in oxynitride phosphors ...
Understanding the physical mechanisms behind thermal effects in phosphors is crucial for white light-emitting device (WLEDs) applications, as thermal quenching of their... -
The mapped gaussian process (MGP) force-field of Cu-Zn surface alloy
The mapped gaussian process (MGP) force-field used to elucidate the surface alloying of Cu-Zn. The force-field is made based on first-principles data by using machine-learning...