The electronic structures,chemical bonding,elastic and optical properties of the ternary stannide phase Na2MgSn were investigated by using density-fimctional theory（DFT） within generalized gradient approximation（GG...
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The electronic structures,chemical bonding,elastic and optical properties of the ternary stannide phase Na2MgSn were investigated by using density-fimctional theory（DFT） within generalized gradient approximation（GGA）.The calculated energy band structures show that Na2MgSn is an indirect semiconductor material with a narrow band gap 0.126 *** density of state（DOS）and the partial density of state（PDOS） calculations show that the DOS near the Fermi level is mainly from the Na 2p,Mg 3p and Sn5 p *** analysis suggests that there are strongly bonded Mg-Sn honeycomb layers in *** physical properties,such as lattice constant,bulk modulus,shear modulus,elastic constants c（ij） were *** elastic modulus E and Poisson ratio v were also *** results show that Na2MgSn is mechanically stable soft material and behaves in a brittle *** analysis of all optical functions reveals that Na2MgSn is a better dielectric material,and reflectivity spectra show that Na2MgSn promise as good coating materials in the energy regions 6.24-10.49 eV.
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