Zheng-Tang Liu

Electronic, mechanical, vibrational, and thermodynamic properties of 5,5′-bis(1,4-dinitro-1H-pyrazol-3-yl)-2,2′-bi(1,3,4-oxadiazole) based on first‑principles calculations

First-principles study on the crystal, elastic, electronic and photoelectric transport properties of three phases of CsPbBr 3

To reveal the regulatory mechanism of crystal structure symmetry on the physicochemical properties of CsPbBr 3 perovskite, the electronic, elastic, and optical properties of its cubic (Pm3m), tetragonal (I4/mcm), and orthorhombic (Pbnm) phases were systematically investigated via first-principles density functional t...

A strategy to increase the superconducting transition temperature through covalent bond unsaturation

Numerous studies have shown that hydrogen-rich binary superconductors usually require high pressure to achieve superconductivity. Interestingly, their covalent bonds often lack electrons, resulting in the formation of unsaturated covalent bonds, which play an important role in superconductivity. This provides a new i...