【摘 要】
:
A recently experimental discovered(Cheng et al.,Phys.Rev.Lett.114,117001(2015))of superconductivity on the border of long-range magnetic order in the itiner
【机 构】
:
FacultyofMaterialScienceandEngineering,KunmingUniversityofScienceandTechnology,Kunming650093,People
【出 处】
:
第八届国际分子模拟与信息技术应用学术会议
论文部分内容阅读
A recently experimental discovered(Cheng et al.,Phys.Rev.Lett.114,117001(2015))of superconductivity on the border of long-range magnetic order in the itinerant-electron helimagnet MnP via the application of high pressure makes MnP the first Mn-based superconductor.In this paper,we carry out first-principles calculations on MnX(X = N,P,As,Sb)and find superconducting critical temperature TC of MnP sharply increases near the critical pressure PC ≈ 8 GPa,which is in good agreement with the experiments.Electron-phonon coupling constant λ and electronic density of states at the Fermi level N(EF)are found to increase with pressure for MnP,which lead to the increase of TC of MnP.Moreover,we also find that the TC of MnAs and MnSb are higher than MnP,implying that the MnAs and MnSb may be the more potential Mn-based superconducting materials.
其他文献
Recently,the Si/graphene hybrid composites have attracted considerable attention due to their potential application for Li-ion batteries.How to effectively
Hydrogenation and fluorination provide promising applications for tuning the properties of graphenebased nanomaterials.Using first-principles calculations,w
Self-supporting carbon nanotube(CNT)buckypaper has unique structural and conductive properties which can be utilized in various applications.A pressurized f
Molecular dynamics(MD)simulation and differential scanning calorimetric(DSC)test for epoxy resin composites embedded with carbon nanotubes(CNTs)were conduct
The ultrasoft pseudopotential plane wave method is applied to dynamic simulation of the thermal decomposition mechanism of FeS2 under vacuum.The FeS2(100),(
First-principles calculations have been used to investigate the structural and electronic properties of graphitic ZnO and MoS2(g-ZnO/MoS2)nanocomposites.It
Based on polymer perfusion behaviour inside carbon nanotube(CNT)networks,the thermal transport performances of the CNT networks with various extents of poly
Highly ordered polymer composites of layered graphene/graphene oxide(GO)sheets,i.e.graphene/GO paper,are attractive candidates for novel structural and func
The mechanical properties,electronic structure and thermodynamic properties of the Mo2XB2 and MoX2B4(X=Fe,Co,Ni)ternary borides were calculated by first-pri
The thermodynamic stability and mechanical properties of Mo–B and W–B binary compounds are investigated by first principles calculations and compared with