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Antagonistic impact of thermal expansion and phonon anharmonicity on the phon...
<p>Understanding electrical resistivity in metals remains a central challenge in quantifying charge transport at finite temperature. Current first-principles calculations... -
Charting the landscape of Bardeen-Cooper-Schrieffer superconductors in experi...
<p>We perform a high-throughput computational search for novel phonon-mediated superconductors, starting from the Materials Cloud three-dimensional database (MC3D) of... -
Phonon-limited carrier transport in the Weyl semimetal TaAs
Topological Weyl semimetals represent a novel class of quantum materials that exhibit remarkable properties arising from their unique electronic structure. In this work, we... -
Accelerating the discovery of high-performance nonlinear optical materials us...
Due to their abundant use in all-solid-state lasers, nonlinear optical (NLO) crystals are needed for many applications across diverse fields such as medicine and communication.... -
Impact of anharmonicity on the carrier mobility of the Pb-free CsSnBr₃ perovs...
Charge carrier mobilities are critical parameters in halide perovskite solar cells, governing their average carrier velocity under an applied electric field and overall... -
Understanding long-lived metastable phases in ultrafast optical experiments
<p>Experiments involving resonant optical excitation of infrared-active phonons in crystals have emerged as a powerful new way to tune materials properties. A puzzling and... -
Exploring the magnetic landscape of easily-exfoliable two-dimensional materials
Magnetic materials often exhibit complex energy landscapes with multiple local minima, each corresponding to a self-consistent electronic structure solution. Finding the global... -
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.... -
Phonon-limited mobility for electrons and holes in highly-strained silicon
Strain engineering is a widely used technique for enhancing the mobility of charge carriers in semiconductors, but its effect is not fully understood. In this work, we perform... -
Phonon-limited mobility for electrons and holes in highly-strained silicon
Strain engineering is a widely used technique for enhancing the mobility of charge carriers in semiconductors, but its effect is not fully understood. In this work, we perform... -
Phonon-limited mobility for electrons and holes in highly-strained silicon
Strain engineering is a widely used technique for enhancing the mobility of charge carriers in semiconductors, but its effect is not fully understood. In this work, we perform... -
Fully ab-initio electronic structure of Ca₂RuO₄
The reliable ab-initio description of strongly correlated materials is a long-sought capability in condensed matter physics. The GW+EDMFT method is a promising scheme, which... -
Impact of anharmonicity on the carrier mobility of the Pb-free CsSnBr₃ perovs...
Charge carrier mobilities are critical parameters in halide perovskite solar cells, governing their average carrier velocity under an applied electric field and overall... -
Dataset of disorder-stabilized unfavorable coordination in complex ABX₂ compo...
The crystal structure of a material is essentially determined by the nature of its chemical bonding. Consequently, the atomic coordination intimately correlates with the degree... -
Dielectric response and excitations of hydrogenated free-standing graphene
The conversion of semimetallic suspended graphene (Gr) to a large-gap semiconducting phase is realized by controlled adsorption of atomic hydrogen (deuterium) on free-standing... -
Understanding the origin of superconducting dome in electron-doped MoS₂ monol...
We investigate the superconducting properties of molybdenum disulphide (MoS₂) monolayer across a broad doping range, successfully recreating the so far unresolved... -
Automated computational workflows for muon spin spectroscopy
Muon spin rotation and relaxation spectroscopy is a powerful tool for studying magnetic materials, offering a local probe that complements scattering techniques and provides... -
Dataset for first-principles diagrammatic Monte Carlo for electron-phonon int...
Summing all Feynman diagrams with quantitative accuracy is a holy grail in theoretical physics. In condensed matter, the lattice vibration (phonon) field couples with the... -
First-principles diagrammatic Monte Carlo for electron-phonon interactions an...
Summing all Feynman diagrams with quantitative accuracy is a holy grail in theoretical physics. In condensed matter, the lattice vibration (phonon) field couples with the... -
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...
