One atom or molecule binds to another through various types of bond, the strengths of which range from several meV to several eV. Although some computational methods can provide accurate descriptions of all bond types, ...

The d-band center model of Hammer and Norskov is widely used in understanding and predicting catalytic activity on transition metal (TM) surfaces. Here, we demonstrate that this model is inadequate for capturing the complete ...

Understanding the basis of electronic transport and developing ideas to improve thermoelectric power factor are essential for production of efficient thermoelectric materials. Here, we report a significantly large ...

Topological crystalline insulator (TCI), Pb0.6Sn0.4Te, exhibits metallic surface states protected by crystal mirror symmetry with negligibly small band gap. Enhancement of its thermoelectric performances needs tuning of ...