人工晶体学报
人工晶體學報
인공정체학보
2009年
6期
1527-1531
,共5页
费英%成爽%史力斌%袁宏宽
費英%成爽%史力斌%袁宏寬
비영%성상%사력빈%원굉관
第一性原理%相变%弹性性质%态密度%能带结构
第一性原理%相變%彈性性質%態密度%能帶結構
제일성원리%상변%탄성성질%태밀도%능대결구
first principles%phase transition%elastic property%density of states%band structure
采用基于密度泛函理论框架下的第一性原理平面波超软赝势(USP)方法,结合广义梯度近似(GGA)计算了岩盐结构(B1)和纤锌矿结构(B4)ZnO的相变、弹性性质,并分析了B1和B4相ZnO在相变点处的电子结构特征.计算结果表明:ZnO在12.72 GPa时发生了由B4相向B1相的转变.B1和B4相ZnO的体弹性模量分别为171.5 GPa和132.8 GPa.能带结构的结果表明B1相是间接带隙半导体,带隙值为1.404 eV,而B4相是直接带隙半导体,带隙值为1.107 eV.
採用基于密度汎函理論框架下的第一性原理平麵波超軟贗勢(USP)方法,結閤廣義梯度近似(GGA)計算瞭巖鹽結構(B1)和纖鋅礦結構(B4)ZnO的相變、彈性性質,併分析瞭B1和B4相ZnO在相變點處的電子結構特徵.計算結果錶明:ZnO在12.72 GPa時髮生瞭由B4相嚮B1相的轉變.B1和B4相ZnO的體彈性模量分彆為171.5 GPa和132.8 GPa.能帶結構的結果錶明B1相是間接帶隙半導體,帶隙值為1.404 eV,而B4相是直接帶隙半導體,帶隙值為1.107 eV.
채용기우밀도범함이론광가하적제일성원리평면파초연안세(USP)방법,결합엄의제도근사(GGA)계산료암염결구(B1)화섬자광결구(B4)ZnO적상변、탄성성질,병분석료B1화B4상ZnO재상변점처적전자결구특정.계산결과표명:ZnO재12.72 GPa시발생료유B4상향B1상적전변.B1화B4상ZnO적체탄성모량분별위171.5 GPa화132.8 GPa.능대결구적결과표명B1상시간접대극반도체,대극치위1.404 eV,이B4상시직접대극반도체,대극치위1.107 eV.
The phase transition, elastic property and the electronic structure of wurtzite (B4) and rocksalt (B1) ZnO were investigated by the first principles based on density functional theory(DFT) and plane-wave pseudopotential method. The results showed that B4 phase transition into B1 phase happened about 12.72 GPa. The elastic modulus of B1 and B4 phase ZnO were 171.5 GPa and 132.8 GPa, respectively. The results of band structure showed that the B1 phase was indirect band gap semiconductor and its value was 1.404 eV. B4 phase was semiconductor with direct band gap of 1.107 eV.
