346 citations · 1k across the 26 of their papers we have counts for
26 papers
Multivalley 3D Electronic Structure of PbSe from Soft-X-Ray ARPES and First-Principles Calculations
Zefeng Cai, Valentine V. Volobuev, Jędrzej Korczak +7
PbSe is a narrow-gap IV-VI semiconductor, whose multivalley valence bands, with maxima at the L, , and points, underpin its intermediate-temperature thermoelectric propertie…
Combining Quasiparticle Self-Consistent and Machine-Learned DFT+ to Assess Half-Metallicity in Co- and Ni-Based Heuslers
Zefeng Cai, Malcolm J. A. Jardine, Maituo Yu +6
Half-metallic Heusler compounds are of significant interest for spintronics. For device fabrication, compounds that can be epitaxially grown on III-V semiconductors are particularl…
Structure Prediction of Ionic Epitaxial Interfaces with Ogre Demonstrated for Colloidal Heterostructures of Lead Halide Perovskites
Stefano Toso, Derek Dardzinski, Liberato Manna +1
Colloidal epitaxial heterostructures are nanoparticles composed of two different materials connected at an interface, which can exhibit properties different from those of their ind…
Open Molecular Crystals 2025 (OMC25) Dataset and Models
Vahe Gharakhanyan, Luis Barroso-Luque, Yi Yang +16
The development of accurate and efficient machine learning models for predicting the structure and properties of molecular crystals has been hindered by the scarcity of publicly av…
FastCSP: Accelerated Molecular Crystal Structure Prediction with Universal Model for Atoms
Vahe Gharakhanyan, Yi Yang, Luis Barroso-Luque +24
Molecular crystal structure prediction (CSP) is essential for applications in pharmaceuticals and organic electronics. However, CSP remains challenging and computationally intensiv…
Near-half-metallic state in the half Heusler PtMnSb film on a III-V substrate
Shinichi Nishihaya, Malcolm J. A. Jardine, Hadass S. Inbar +9
The interplay between half-metallic ferromagnetism and spin-orbit coupling within the inversion symmetry-broken structure of half Heuslers provides an ideal platform for various sp…