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Ternary mixed-anion semiconductors with tunable band gaps from machine-learning and crystal structure prediction
Maximilian Amsler, Logan Ward, Vinay I. Hegde +3
We report the computational investigation of a series of ternary XYZ and XYZ compounds with X={Mg, Ca, Sr, Ba}, Y={P, As, Sb, Bi}, and Z={S, Se, Te}. The compos…
Remarkable thermoelectric performance in BaPdS via pudding-mold band structure and ultralow lattice thermal conductivity
Eric B. Isaacs, Chris Wolverton
Efficient thermoelectric materials require a rare and contraindicated combination of materials properties: large electrical conductivity, large Seebeck coefficient, and low thermal…
The Phase Stability Network of all Inorganic Materials
Vinay I. Hegde, Muratahan Aykol, Scott Kirklin +1
One of the holy grails of materials science, unlocking structure-property relationships, has largely been pursued via bottom-up investigations of how the arrangement of atoms and i…
Network analysis of synthesizable materials discovery
Muratahan Aykol, Vinay I. Hegde, Linda Hung +4
Assessing the synthesizability of inorganic materials is a grand challenge for accelerating their discovery using computations. Synthesis of a material is a complex process that de…
Thermoelectric Alchemy: Designing A Chemical Analog to PbTe with Intrinsic High Band Degeneracy and Low Lattice Thermal Conductivity
Jiangang He, Yi Xia, S. Shahab Naghavi +2
Improving the figure of merit of thermoelectric materials requires simultaneously a high power factor and low thermal conductivity. An effective approach for increasing the po…
Performance of the strongly constrained and appropriately normed density functional for solid-state materials
Eric B. Isaacs, Chris Wolverton
Constructed to satisfy all known exact constraints and appropriate norms for a semilocal density functional, the strongly constrained and appropriately normed (SCAN) meta-generaliz…