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Formation of copper boride on Cu(111)
Chengguang Yue, Xiao-Ji Weng, Guoying Gao +9
Boron forms compounds with nearly all metals, with notable exception of copper and other group IB and IIB elements. Here, we report an unexpected discovery of ordered copper boride…
mDCThermalC: A program for calculating thermal conductivity quickly and accurately
Tao Fan, Artem R. Oganov
mDCThermalC is a program written in Python for computing lattice thermal conductivity of crystalline bulk materials using the modified Debye-Callaway model. Building upon the tradi…
High-Temperature Superconductivity in the Ti--H System at High Pressures
Jin Zhang, Jeffrey M. McMahon, Artem R. Oganov +4
Search for stable high-pressure compounds in the Ti--H system reveals the existence of titanium hydrides with new stoichiometries, including Ibam-TiH, I4/m-TiH,…
Discovery of new boron-rich chalcogenides: orthorhombic B6X (X = S, Se)
Kirill A. Cherednichenko, Vladimir A. Mukhanov, Zhenhai Wang +4
New boron-rich sulfide B6S and selenide B6Se have been discovered from high pressure - high temperature synthesis combined with ab initio evolutionary crystal structure prediction,…
Fast general two- and three-body interatomic potential
Sergey Pozdnyakov, Artem R. Oganov, Efim Mazhnik +2
We introduce a new class of machine learning interatomic potentials - fast General Two- and Three-body Potential (GTTP), which is as fast as conventional empirical potentials and r…
High-Pressure Synthesis of Magnetic Neodymium Polyhydrides
Di Zhou, Dmitrii V. Semenok, Hui Xie +9
The current search for room-temperature superconductivity is inspired by the unique properties of the electron-phonon interaction in metal superhydrides. Encouraged by the recently…