Very recently, searching for new topological nodal line semimetals (TNLSs) and drum-head-like (DHL) surface states has become a hot topic in the field of physical chemistry of materials. Via first principles, in this study, a synthesized CsCl type binary alloy, TiOs, was predicted to be a TNLS with three topological nodal lines (TNLs) centered at the X point in the kx/y/z = p plane, and these TNLs, which are protected by mirror, time reversal (T) and spatial inversion (P) symmetries, are perpendicular to one another. The exotic drum-head-like (DHL) surface states can be clearly observed inside and outside the crossing points (CPs) in the bulk system. The CPs, TNLs, and DHL surface states of TiOs are very robust under the influences of uniform strain, electron doping, and hole doping. Spin-orbit coupling (SOC)-induced gaps can be found in this TiOs system when the SOC is taken into consideration. | Novel topological nodal lines and exotic drum-head-like surface states in synthesized CsCl-type binary alloy TiOs
