Abstract:Summary
The structural, electronic, optical, and mechanical properties of XH2 (XCa, Sr, and Ba) earth hydrides) are obtained. Modified Becke‐Johnson (mBJ) exchange potential with a proper choice of basic parameters is used to calculate the electronic band‐structure, density of states, and optical properties. Strikingly, an excellent agreement between calculations and experiment is obtained. Under ambient conditions, XH2 (XCa, Sr, and Ba) are found to be structurally stable in the orthorhombic (PbCl2‐type) st… Show more
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