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Energy Gap from Step Structure of the Analytically Inverted Non-Additive Kinetic Potential
Mojdeh Banafsheh, David A. Strubbe
The bandgap constitutes a challenging problem in density functional theory (DFT) methodologies. It is known that the energy gap values calculated by common DFT approaches are under…
A substitutional quantum defect in WS discovered by high-throughput computational screening and fabricated by site-selective STM manipulation
John C. Thomas, Wei Chen, Yihuang Xiong +21
Point defects in two-dimensional materials are of key interest for quantum information science. However, the space of possible defects is immense, making the identification of high…
Pausing ultrafast melting by timed multiple femtosecond-laser pulses
Tobias Zier, Eeuwe S. Zijlstra, Martin E. Garcia +1
An intense femtosecond-laser excitation of a solid induces highly nonthermal conditions. In materials like silicon, laser-induced bond-softening leads to a highly incoherent ionic…
Development and Application of a ReaxFF Reactive Force Field for Ni-Doped MoS
Karen Mohammadtabar, Enrique Guerrero, Sergio Romero Garcia +4
The properties of can be tuned or optimized through doping. In particular, Ni doping has been shown to improve the performance of for various appl…
Quantifying Hidden Symmetry in the Tetragonal CHNHPbI Perovskite
Kuntal Talit, David A. Strubbe
The assignment of an exact space group to the tetragonal CHNHPbI perovskite structure is experimentally challenging and controversial in the literature. Average orienta…