Effect of metal atoms on the superconducting properties of decahydrides, MH10 (M = Ga, Nb & Mo)

被引：1

作者：

Mishra, Ajay K. ^{[1
,2
]}

Modak, P. ^{[1
]}

Verma, Ashok K. ^{[1
]}

机构：

[1] Bhabha Atom Res Ctr, High Pressure Synchrotron Radiat Phys Div, Mumbai 400085, Maharashtra, India

[2] Homi Bhabha Natl Inst, Anushaktinagar, Mumbai 400094, Maharashtra, India

来源：

PHYSICA B-CONDENSED MATTER | 2021年 / 619卷

关键词：

First principles; DFT; Hydrides; Superconductivity; Electronegativity; High pressure; ULTRASOFT PSEUDOPOTENTIALS; HYDRIDES;

D O I：

10.1016/j.physb.2021.413217

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Applying first principles calculations we have explored the effect of metal atoms on the superconducting properties of decahydrides of Gallium (Ga), Niobium (Nb) and Molybdenum (Mo) at 150 GPa. These atoms owing to their apt electronegativities, metallic radii and other physical parameters stabilise the host guest type clathrate structure of decahydrides. Our calculations show the highest density of state (DOS) (N(E-F) = 2.62 states/eV/f.u.) at the Fermi level for NbH10 along with presence of van Hove singularity among all decahydrides. This N(E-F) value is similar to 163% enhanced compared to that of LaH10 at 150 GPa making it a sought for high T-C material. Our correlative analysis establishes a pivotal role for chemical properties, in particular, electronegativity of metal atoms in tuning the H-H distances and hence the superconductivity of decahydrides.

引用

页数：5

共 26 条

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