Based on density functional theory, this paper uses first-principles methods to study the stability, electronic properties, anisotropy, thermodynamic properties, and optical properties of compound MB2 (M = V, Nb, Zr). The enthalpy of formation indicates that the compound MB2 is energy stable. Studying its electronic properties, it is concluded that the compound MB2 (M = V, Nb, Zr) has metallic properties from the band structure and density of states diagram. The analysis of the differential charge density shows that the binding force between B-M and M-M atoms is greater than that of B-B. The results of elastic performance research show that VB2, NbB2, and ZrB2 exhibit brittleness and are brittle materials. Moreover, VB2, NbB2, and ZrB2 also meet the mechanical stability standards. Research shows that the anisotropy of MB2 is: NbB2 > VB2 > ZrB2.The quasi-harmonic Debye model is used to study the thermodynamic properties of compound MB2 (M = V, Nb, Zr). We analyzed the change curve of heat capacity, volume, thermal expansion coefficient, and Debye temperature at 0-1600 K and 0-100GPa. According to the analysis of thermodynamic properties, MB2 also satisfies the thermal stability condition. Finally, this paper studies the absorption and reflection of light by MB2. It is found that absorption and reflection are relatively strong in the ultraviolet region.
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