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...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 eV.The 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 states.Population analysis suggests that there are strongly bonded Mg-Sn honeycomb layers in Na2MgSn.Basic physical properties,such as lattice constant,bulk modulus,shear modulus,elastic constants c（ij） were calculated.The elastic modulus E and Poisson ratio v were also predicted.The results show that Na2MgSn is mechanically stable soft material and behaves in a brittle manner.Detailed 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.展开更多
基金Project (11271121) supported by the National Natural Science Foundation of ChinaProject (11JJ2002) supported by the Natural Science Foundation of Hunan Province,China+1 种基金Project (11K038) supported by Key Laboratory of High Performance Computing and Stochastic Information Processing of Ministry of Education of ChinaProjects (2013GK3130,2014GK3090) supported by the Scientific and Techrnological Plan of Hunan Province,China
文摘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 eV.The 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 states.Population analysis suggests that there are strongly bonded Mg-Sn honeycomb layers in Na2MgSn.Basic physical properties,such as lattice constant,bulk modulus,shear modulus,elastic constants c（ij） were calculated.The elastic modulus E and Poisson ratio v were also predicted.The results show that Na2MgSn is mechanically stable soft material and behaves in a brittle manner.Detailed 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.
