8 citations · 9 across the 4 of their papers we have counts for
6 papers · 1 filter
Angle-dependence of interlayer coupling in twisted transition metal dichalcogenide heterobilayers
W. T. Geng, V. Wang, J. B. Lin +2
We reveal by first-principles calculations that the interlayer binding in a twisted MoS2/MoTe2 heterobilayer decreases with increasing twist angle, due to the increase of the inter…
Moiré potential, lattice corrugation, and band gap spatial variation in a twist-free MoS2/MoTe2 heterobilayer
W. T. Geng, V. Wang, Y. C. Liu +2
To have a fully ab initio description of the Moiré pattern in a transition metal dichalcogenide heterobilayer, we have carried out density functional theory calculations, taking ac…
Elucidation of the atomic-scale mechanism of the anisotropic oxidation rate of 4H-SiC between the () Si-face and () C-face by using a new Si-O-C interatomic potential
So Takamoto, Takahiro Yamasaki, Takahisa Ohno +3
Silicon carbide (SiC) is an attractive semiconductor material for applications in power electronic devices. However, fabrication of a high-quality SiC/SiO interface has been…
Atomistic mechanism of graphene growth on SiC substrate: Large-scale molecular dynamics simulation based on a new charge-transfer bond-order type potential
So Takamoto, Takahiro Yamasaki, Jun Nara +4
Thermal decomposition of silicon carbide is a promising approach for the fabrication of graphene. However, the atomistic growth mechanism of graphene remains unclear. This paper de…
Electronic Structures of Oxygen-deficient Ta2O5
Yong Yang, Ho-Hyun Nahm, Osamu Sugino +1
We provide a first-principles description of the crystalline and oxygen-deficient Ta2O5 using refined computational methods and models. By performing calculations on a number of ca…
Ten-million-atom electronic structure calculations on the K computer with a massively parallel order-N theory
Takeo Hoshi, Yohei Akiyama, Tatsunori Tanaka +1
A massively parallel order-N electronic structure theory was constructed by an interdisciplinary research between physics, applied mathematics and computer science. (1) A high para…