324 citations · 1.9k across the 38 of their papers we have counts for
7 papers · 1 filter
Thermal conductivity of h-BN monolayers using machine learning interatomic potential
Yixuan Zhang, Chen Shen, Teng Long +1
Thermal management materials are of critical importance for engineering miniaturized electronic devices, where theoretical design of such materials demands the evaluation of therma…
Tailoring magnetocaloric effect in all-d-metal Ni-Co-Mn-Ti Heusler alloys: a combined experimental and theoretical study
Andreas Taubel, Benedikt Beckmann, Lukas Pfeuffer +7
Novel Ni-Co-Mn-Ti all-d-metal Heusler alloys are exciting due to large multicaloric effects combined with enhanced mechanical properties. An optimized heat treatment for a series o…
Designing of Magnetic MAB Phases for Energy Applications
Chen Shen, Qiang Gao, Nuno M. Fortunato +4
Based on high-throughput density functional theory calculations, we performed screening for stable magnetic MAB compounds and predicted potential strong magnets for permanent magne…
Multifunctional Antiperovskites driven by Strong Magnetostructural Coupling
Harish K. Singh, Ilias Samathrakis, Nuno M. Fortunato +4
Based on density functional theory calculations, we elucidated the origin of multifunctional properties for cubic antiperovskites with noncollinear magnetic ground states, which ca…
High-throughput Design of Magnetic Materials
Hongbin Zhang
Materials design based on density functional theory (DFT) calculations is an emergent field of great potential to accelerate the development and employment of novel materials. Magn…
Constrained crystals deep convolutional generative adversarial network for the inverse design of crystal structures
Teng Long, Nuno M. Fortunato, Ingo Opahle +5
Autonomous materials discovery with desired properties is one of the ultimate goals for materials science, and the current studies have been focusing mostly on high-throughput scre…