Crystal structures, stability, electronic and elastic properties of 4d and 5d transition metal monoborides: First-principles calculations

A survey investigation on the stability, electronic and elastic properties of hexagonal ternary transition-metal borides by first-principles calculations

The equilibrium crystal structures, stability, elastic properties, hardness and electronic structures of all the Fe–P binary compounds are investigated systematically by first principles calculations.

Structure, mechanical, electronic and thermodynamic properties of Mo5Si3 from first-principles calculations

Elastic properties of TiC and TiN crystals in high temperature range

Micro-Brillouin scattering study of low temperature elastic properties of protein crystals

A DFT study on the crystal stability, mechanical, electronic and thermodynamic properties of Ir3Nb under high pressure and temperature

Influence of Nb concentration on the structure, stability, and electronic and mechanical properties of D022 Al3Ti by first-principles calculations and experiments

The crystal structure, stability, elastic constants and electronic properties ofPdN2 for four polymorph structures: pyrite, marcasite,CoSb2 andSTAA, have been investigated using first-principles calculations. At zero pressure all fourpolymorphs are metallic and thermodynamically unstable but mechanically stable. PyritePdN2 is found to be the lowest energy phase. It is metallic at ambient pressure but becomes asemiconductor at pressures higher than 18 GPa. The calculated phonon band structures of pyritePdN2 show the structure is dynamically stable up to 60 GPa. Good agreement betweencalculated and observed Raman frequencies was found, indicating that the recentlysynthesized palladium nitride at high pressure is likely to have a pyrite structure.

First principles study of structural stability, electronic structure and mechanical properties of ReN and TcN

Theoretical insights into the physical properties of a new 211 MAX phase V2ZnC under high pressure

Elasticity, electronic properties and hardness of MoC investigated by first principles calculations

The crystal structure, stability, electronic, and optical properties of the Ta2NiSe5 monolayer have been investigated using first-principles calculations in combination with the Bethe–Salpeter equation. The results show that it is feasible to directly exfoliate a Ta2NiSe5 monolayer from the low-temperature monoclinic phase. The monolayer is stable and behaves as a normal narrow-gap semiconductor with neither spontaneous excitons nor non-trivial topology. Despite the quasi-particle and optical gaps of only 266 and 200 meV, respectively, its optically active exciton has a binding energy up to 66 meV and can exist at room temperature. This makes it valuable for applications in infrared photodetection, especially its inherent in-plane anisotropy adds to its value in polarization sensing. It is also found that the inclusion of spin–orbit coupling is theoretically necessary to properly elucidate the optical and excitonic properties of a monolayer.

Microstructural, electronic, and mechanical properties of Al4La and Al4Sm intermetallics: An experimental and first-principles calculations

A computational estimation on structural, electronic, elastic, optic and dynamic properties of Li2TlA (A=Sb and Bi): First-principles calculations

Exploring crystal structures, stability and mechanical properties of Fe, Mn-containing intermetallics in Al-Si Alloy by experiments and first-principles calculations