Multi-fidelity bandits screen 529 ZnO co-dopants with 81% fewer DFT calls, identify Y2Cu2 co-doped ZnO (1.84 eV) as optimal for visible-light band gaps, and release all 583 calculations plus code.
Pseudopotentials periodic table: From H to Pu
6 Pith papers cite this work. Polarity classification is still indexing.
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High pressure converts IO3 units to hypercoordinated IO6 in K2Zn(IO3)4.2H2O forming 2D iodate networks, promotes multicenter O-H-O bonds, yields bulk modulus 22(3) GPa, and closes the band gap from 4.2 eV to 3.4 eV at 20 GPa.
YbN thin films are insulating with a 1.7 eV band gap, showing LO and TO phonon modes plus a defect-induced absorption tail indicating the Fermi level lies in a disordered conduction band minimum.
Hole doping in C136 schwarzite monotonically suppresses magnetism from ~11 to 4.76 Bohr magnetons per cell while preserving high DOS of ~44.7 states/eV/cell at the Fermi level.
DFT calculations show guest atom ionization potential controls stability and rattler motion in A8T27Pn19 clathrates, spin-orbit coupling matters for heavy elements, and synthesis yields new compounds but misses the target phases.
DFT calculations find that D-type carbon schwarzite C136 hosts a spin-polarized high-DOS state after small framework-preserving distortion.
citing papers explorer
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Accelerated Dopant Screening in Oxide Semiconductors via Multi-Fidelity Contextual Bandits and a Three-Tier DFT Validation Funnel
Multi-fidelity bandits screen 529 ZnO co-dopants with 81% fewer DFT calls, identify Y2Cu2 co-doped ZnO (1.84 eV) as optimal for visible-light band gaps, and release all 583 calculations plus code.
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Effects of Compression on the Local Iodine Environment in Dipotassium Zinc Tetraiodate(V) Dihydrate K2Zn(IO3)4.2H2O
High pressure converts IO3 units to hypercoordinated IO6 in K2Zn(IO3)4.2H2O forming 2D iodate networks, promotes multicenter O-H-O bonds, yields bulk modulus 22(3) GPa, and closes the band gap from 4.2 eV to 3.4 eV at 20 GPa.
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Optical, vibrational, and electronic properties of semiconducting YbN
YbN thin films are insulating with a 1.7 eV band gap, showing LO and TO phonon modes plus a defect-induced absorption tail indicating the Fermi level lies in a disordered conduction band minimum.
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Hole-Doping Suppresses Competing Magnetism in High-DOS C136 Carbon Schwarzite: A Computational Route Toward Superconductivity in Negative-Curvature Carbon Networks
Hole doping in C136 schwarzite monotonically suppresses magnetism from ~11 to 4.76 Bohr magnetons per cell while preserving high DOS of ~44.7 states/eV/cell at the Fermi level.
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Stability and superstructural ordering of alkali-triel-pnictide clathrates A$_8$T$_{27}$Pn$_{19}$
DFT calculations show guest atom ionization potential controls stability and rattler motion in A8T27Pn19 clathrates, spin-orbit coupling matters for heavy elements, and synthesis yields new compounds but misses the target phases.
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Ab initio evidence for a framework-preserving spin-polarized high-DOS state in D-type carbon schwarzite C136
DFT calculations find that D-type carbon schwarzite C136 hosts a spin-polarized high-DOS state after small framework-preserving distortion.