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| First-Principles Calculations of Elastic Constants of Superconducting MgB2 | |
| 作者姓名： | 郭华忠 陈向荣 朱俊 蔡灵苍 高洁 |
| 作者单位： | [1]InstituteofAtomicandMolecularPhysics,SichuanUniversity,Chengdu610065／／InternationalCentreforMaterialsPhysics,ChineseAcademyofSciences,Shenyang110016 [2]InstituteofAtomicandMolecularPhysics,SichuanUniversity,Chengdu610065 [3]CollegeofPhysicalScienceandTechnology,SichuanUniversity,Chengdu610065 [4]LaboratoryforShockWaveandDetonationPhysicsResearch,InstituteofFluidPhysics,ChineseAcademyofEngineeringPhysics,Mianyang621900 |
| 摘 要： | The five independent elastic constants of superconducting MgB2 are obtained using the first-principles plane wave method with the new relativistic analytic pseudopotential of the Hartwigsen-Goedecker-Hutter (HGH) scheme in the frame of local density approximation. The dependences of bulk modulus on temperature and pressure are also obtained. It is suggested that the HGH-type pseudopotentials are successful in investigating the ground-state mechanical properties of any solids. |
| 关 键 词： | 第一原则计算 弹性常数 超导体 二硼化镁 平面波法 |
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