124 citations · 700 across the 21 of their papers we have counts for
14 papers · 1 filter
Capturing the ground state of uranium dioxide from first principles: crystal distortion, magnetic structure, and phonons
Shuxiang Zhou, Hao Ma, Enda Xiao +5
Uranium dioxide (UO) remains a formidable challenge for first-principles approaches, due to the complex interplay among spin-orbit coupling, Mott physics, magnetic ordering, an…
High Phonon Scattering Rates Suppress Thermal Conductivity in Hyperstoichiometric Uranium Dioxide
Hao Ma, Matthew S. Bryan, Judy W. L. Pang +4
Uranium dioxide (UO), one of the most important nuclear fuels, can accumulate excess oxygen atoms as interstitial defects, which significantly impacts thermal properties. In th…
Implications of phonon anisotropy on thermal conductivity of fluorite oxides
Saqeeb Adnan, Miaomiao Jin, Matthew S Bryan +3
Fluorite oxides are attractive ionic compounds for a range of applications with critical thermal management requirements. In view of recent reports alluding to anisotropic thermal…
The generalized quasiharmonic approximation via space group irreducible derivatives
Mark A. Mathis, Amey Khanolkar, Lyuwen Fu +9
The quasiharmonic approximation (QHA) is the simplest nontrivial approximation for interacting phonons under constant pressure, bringing the effects of anharmonicity into temperatu…
Validating First-Principles Phonon Lifetimes via Inelastic Neutron Scattering
Enda Xiao, Hao Ma, Matthew S. Bryan +10
Phonon lifetimes are a key component of quasiparticle theories of transport, yet first-principles lifetimes are rarely directly compared to inelastic neutron scattering (INS) resul…
Real-space visualization of short-range antiferromagnetic correlations in a magnetically enhanced thermoelectric
Raju Baral, Jacob Christensen, Parker Hamilton +10
Short-range magnetic correlations can significantly increase the thermopower of magnetic semiconductors, representing a noteworthy development in the decades-long effort to develop…