A detailed theoretical study of the structural and elastic properties of magnesium silicide Mg2 Si under isotropic lattice deformation has been performed based on the first-principles' pseudopotential method. The ...A detailed theoretical study of the structural and elastic properties of magnesium silicide Mg2 Si under isotropic lattice deformation has been performed based on the first-principles' pseudopotential method. The results show that isotropic lattice deformation from 94% to 106% results in a linear decrease in the energy gap for the direct Г15-Г1 and indirect Г15-L1 transitions, while the indirect band gap Г15 -X1 increases within a range of 94%-104%, and then reduces over the range of 104%. Additionally, isotropic lattice deformation from 94% to 106% also causes a decrease in the elastic constants and modulus of Mg2 Si. Furthermore, Mg2 Si with lattice deformation from 94% to 106% is brittle, being most brittle at 94% lattice constant.展开更多
Wide transmittance range is an essential factor for the design of infrared optical materials.Traditionally,the designs of mid-far infrared crystals have focused on oxygenfree systems of chalcogenides and pnictides.Nev...Wide transmittance range is an essential factor for the design of infrared optical materials.Traditionally,the designs of mid-far infrared crystals have focused on oxygenfree systems of chalcogenides and pnictides.Nevertheless,the introduction of elements with large atomic numbers,such as the lone-pair cation Pb^(2+) and halogen anion I^(-),based on the oxyhalides,can broaden the infrared transmittance range.Thus,two new polymorphs of Pb(Ⅱ)-containing oxyhalides,Pb_(14)O_(8)I_(12)(α-POI)and Pb_(7)O_(4)I_(6)(β-POI),are successfully synthesized via the high-temperature solution method.Interestingly,they crystallize in the same space group,P1,and present unprecedented[O_(8)Pb_(14)]clusters from the perspective of oxocentered[OPb_(4)]basic units.Remarkably,POI exhibits a quite wide transparent range(0.47-16.0μm),which enlightens the oxyhalides with prominent infrared optical properties.Additionally,the first principles calculations show that they have large birefringence(0.139 and 0.108 for α-and β-POI at 1064 nm,respectively),which makes POI promising infrared optical materials.展开更多
基金supported by the Young Talents Training Project of Guizhou Province (Grant No. [2012]152)the National Natural Science Foundation of Guizhou Province (Grant No. [2011]2323)+5 种基金the Introducing Talents Foundation for the Doctor of Guizhou University (Grant No.[2010]032)the National Natural Science Foundation of China (Grant No.61264004)the Special Fund for International Cooperation of the Ministry of Science and Technology of China (Grant No. 2008DFA52210)the Key SciTech Research Project of Guizhou Province of China (Grant No.[2011]3015)the Special Fund for Construction of SciTech Innovative Talents Team of Guizhou Province of China (Grant No. [2011]4002)the Fund for International SciTech Cooperation of Guizhou Province of China (Grant No. [2012]7004)
文摘A detailed theoretical study of the structural and elastic properties of magnesium silicide Mg2 Si under isotropic lattice deformation has been performed based on the first-principles' pseudopotential method. The results show that isotropic lattice deformation from 94% to 106% results in a linear decrease in the energy gap for the direct Г15-Г1 and indirect Г15-L1 transitions, while the indirect band gap Г15 -X1 increases within a range of 94%-104%, and then reduces over the range of 104%. Additionally, isotropic lattice deformation from 94% to 106% also causes a decrease in the elastic constants and modulus of Mg2 Si. Furthermore, Mg2 Si with lattice deformation from 94% to 106% is brittle, being most brittle at 94% lattice constant.
基金supported by the Youth Innovation Promotion Association of Chinese Academy of Sciences(CAS)(2020429)the National Natural Science Foundation of China(22122509,52002398 and 11774414)+3 种基金the West Light Foundation of the CAS(2019-YDYLTD-002)the International Partnership Program of CAS(1A1365KYSB20200008)the Instrument Developing Project of CAS(GJJSTD20200007)the Science and Technology Service Network Initiative of CAS(KFJ-STS-QYZD-130)。
文摘Wide transmittance range is an essential factor for the design of infrared optical materials.Traditionally,the designs of mid-far infrared crystals have focused on oxygenfree systems of chalcogenides and pnictides.Nevertheless,the introduction of elements with large atomic numbers,such as the lone-pair cation Pb^(2+) and halogen anion I^(-),based on the oxyhalides,can broaden the infrared transmittance range.Thus,two new polymorphs of Pb(Ⅱ)-containing oxyhalides,Pb_(14)O_(8)I_(12)(α-POI)and Pb_(7)O_(4)I_(6)(β-POI),are successfully synthesized via the high-temperature solution method.Interestingly,they crystallize in the same space group,P1,and present unprecedented[O_(8)Pb_(14)]clusters from the perspective of oxocentered[OPb_(4)]basic units.Remarkably,POI exhibits a quite wide transparent range(0.47-16.0μm),which enlightens the oxyhalides with prominent infrared optical properties.Additionally,the first principles calculations show that they have large birefringence(0.139 and 0.108 for α-and β-POI at 1064 nm,respectively),which makes POI promising infrared optical materials.
