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Automated procedure to determine the thermodynamic stability of a material and the range of chemical potentials necessary for its formation relative to competing phases and compounds
Theoretical Prediction of Thermoelectric Performance for Layered LaAgOX (X = S, Se) Materials in Consideration of the Four‐Phonon and Multiple Carrier Scattering Processes
Theoretical Study of Low Lattice Thermal Conductivity Induced by Antibonding and Acoustic–Optical Coupling in Nanolayered NdAgTeO Thermoelectric Material with High ZT
Synthesizable Two-Dimensional Haeckelites with Auxetic Behavior and Multifunctional Properties: A Computational Study Integrating Machine Learning Interatomic Potentials
Antibonding induced anharmonicity leading to ultralow lattice thermal conductivity and extraordinary thermoelectric performance in CsK 2 X (X = Sb, Bi)
Experimental and theoretical exploration of bismuth oxyhalide (BiOX, X = Cl, Br, I) nanoparticles in thermoelectric, optoelectronic, and photocatalytic applications
Synthesis, characterization, and novel thermoelectric properties of Nb-based metal oxides XNb2O6 (X = Mg, Ca, Ba) for energy harvesting applications: Experimental and DFT insight
Columbite-structured AB₂O₆ oxides: Understanding their structure, synthesis, and potential for future technologies
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