265 citations · 551 across the 10 of their papers we have counts for
7 papers · 1 filter
Pressure-stabilized binary compounds of magnesium and silicon
Tran Doan Huan
The family of binary compounds composed of magnesium and silicon is rather rich. In addition to the well-known magnesium silicide MgSi, other compounds, including MgSi, Mg$…
Dopants Promoting Ferroelectricity in Hafnia: Insights From A Comprehensive Chemical Space Exploration
Rohit Batra, Tran Doan Huan, George A. Rossetti +1
Although dopants have been extensively employed to promote ferroelectricity in hafnia films, their role in stabilizing the responsible ferroelectric non-equilibrium Pca21 phase is…
Evaluation of crystal free energy with lattice dynamics
Tran Doan Huan
Within the framework of density functional theory (DFT), the total energy of crystal structures is calculated at zero temperature. Herein, we briefly discuss the DFT-based lattice-…
Accelerated materials property predictions and design using motif-based fingerprints
Tran Doan Huan, Arun Mannodi-Kanakkithodi, Rampi Ramprasad
Data-driven approaches are particularly useful for computational materials discovery and design as they can be used for rapidly screening over a very large number of materials, thu…
Exploring PtSO and PdSO phases: an evolutionary algorithm based investigation
Hom Sharma, Vinit Sharma, Tran Doan Huan
Metal sulfate formation is one of the major challenges to the emissions aftertreatment catalysts. Unlike the incredibly sulfation prone nature of Pd to form PdSO, no experiment…
Low-Energy Polymeric Phases of Alanates
Tran Doan Huan, Maximilian Amsler, Miguel A. L. Marques +3
Low-energy structures of alanates are currently known to be described by patterns of isolated, nearly ideal tetrahedral [AlH] anions and metal cations. We discover that the nov…