303 citations · 1.2k across the 32 of their papers we have counts for
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Spectroscopic Signatures of Interlayer Coupling in Janus MoSSe/MoS2 Heterostructures
Kunyan Zhang, Yunfan Guo, Daniel T. Larson +5
The interlayer coupling in van der Waals heterostructures governs a variety of optical and electronic properties. The intrinsic dipole moment of Janus transition metal dichalcogeni…
Microscopic origin of the excellent thermoelectric performance in n-doped SnSe
Anderson S. Chaves, Daniel T. Larson, Efthimios Kaxiras +1
Excellent thermoelectric performance in the out-of-layer n-doped SnSe has been observed experimentally (Chang et al., Science 360, 778-783 (2018)). However, a first-principles inve…
Calculating the Hyperfine Tensors for Group-IV Impurity-Vacancy Centers in Diamond: A Hybrid Density-Functional Theory Approach
Rodrick Kuate Defo, Efthimios Kaxiras, Steven L. Richardson
The hyperfine interaction is an important probe for understanding the structure and symmetry of defects in a semiconductor. Density-functional theory has shown that it can provide…
Twofold van Hove singularity and origin of charge order in topological kagome superconductor CsV3Sb5
Mingu Kang, Shiang Fang, Jeong-Kyu Kim +14
The layered vanadium antimonides AV3Sb5 (A = K, Rb, Cs) are a recently discovered family of topological kagome metals with a rich phenomenology of strongly correlated electronic ph…
Imprinting Tunable -Magnetism in Graphene Nanoribbons via Edge Extensions
Michele Pizzochero, Efthimios Kaxiras
Magnetic carbon nanostructures are currently under scrutiny for a wide spectrum of applications. Here, we theoretically investigate armchair graphene nanoribbons patterned with asy…
Geometric origins of topological insulation in twisted layered semiconductors
Hao Tang, Stephen Carr, Efthimios Kaxiras
Twisted bilayers of two-dimensional (2D) materials are proving a fertile ground for investigating strongly correlated electron phases. This is because the moiré pattern introduced…