Magnetically driven phase transitions with a large volume collapse in MnSe under pressure: A DFT+DMFT study

Alexey A. Dyachenko, Alexey V. Lukoyanov, Alexey O. Shorikov, Vladimir I. Anisimov

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

Abstract

We present a theoretical study of spectral, magnetic, and structural properties of the manganese selenide under pressure within the DFT+DMFT method combining density functional theory with dynamical mean-field theory. Our results reveal that a high-spin to low-spin transition occurs upon compression at volumes below 33 Å3. The spin-state transition is accompanied by a metal-insulator transition and a structural phase transition with the large volume collapse of ∼20% from the cubic B1 structure to the high-pressure MnP-type B31 structure at about 27 Å3. We find that the spin-state transition is the main driving force for the structural transition.

Original languageEnglish
Article number085139
JournalPhysical Review B
Volume98
Issue number8
DOIs
Publication statusPublished - 23 Aug 2018
Externally publishedYes

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