Pressure dependence of electronic structure and superconductivity of the MnX (X = N, P, As, Sb)

Abstract

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.

Spin quenching assisted by a strongly anisotropic compression behavior in MnP

“…Despite abundant of new efforts made by scientists after the discovery of the superconductivity in MnP, superconductivity in manganese-based materials is still very rare as of today. Besides MnP, only BaMnBi 2 was found to be superconducting under pressure [14] while MnAs and MnSb were predicted to be potential superconductors under pressure [15].…”

Phonon properties of ZnSnSb2 + Mn semiconductors: Raman spectroscopy

“…Modes at 112 and 148 cm −1 and part of mode around 270 cm −1 correspond to Sb. Remaining modes match up with the MnSb phonon wavenumbers from Table very good. The strongest peak is at 133 cm −1 , and it represents a sum of phonon modes (123.4, 130, and 138 cm −1 ).…”

“…The most difficult to find was reliable data on MnSb phonons. The only data we have found are calculated mode positions for orthorhombic MnSb . In the range from 60 to 300 cm −1 , phonons are at about 62, 80, 100, 123.4, 130, 138, 157, 167, 210, 227, 243, 263.5, and 277 cm −1 .…”

First‐Principles Study of Structure, Magnetic Properties, and Stability of η‐Carbides (M,Fe)3W3C (M = Ti, V, Cr, Mn, Co, and Ni)

“…The calculated formation energies ( E form ) for η‐carbides and binary carbides M 23 C 6 , M 3 C, M 6 C, M 5 C 2 , M 7 C 3 , M 2 C. The available data for binary carbides (MC – our calculations, M 3 C, M 6 C, M 23 C 6 , M 5 C 2 , and M 7 C 3 ).…”