Browsing by Author "Kuate Defo, Rodrick"

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    • Ab initiotight-binding Hamiltonian for transition metal dichalcogenides 

      Fang, Shiang; Kuate Defo, Rodrick; Shirodkar, Sharmila N.; Lieu, Simon; Tritsaris, Georgios; Kaxiras, Efthimios (American Physical Society (APS), 2015)
      We present an accurate ab initio tight-binding Hamiltonian for the transition metal dichalcogenides, MoS2, MoSe2, WS2, WSe2, with a minimal basis (the d orbitals for the metal atoms and p orbitals for the chalcogen atoms) ...