Frustrated magnetism and caloric effects in Mn-based antiperovskite nitrides: Ab initio theory

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21230%2F17%3A00315478" target="_blank" >RIV/68407700:21230/17:00315478 - isvavai.cz</a>

Výsledek na webu

<a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.95.184438" target="_blank" >https://journals.aps.org/prb/abstract/10.1103/PhysRevB.95.184438</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1103/PhysRevB.95.184438" target="_blank" >10.1103/PhysRevB.95.184438</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Frustrated magnetism and caloric effects in Mn-based antiperovskite nitrides: Ab initio theory

Popis výsledku v původním jazyce

We model changes of magnetic ordering in Mn-based antiperovskite nitrides driven by biaxial lattice strain at zero and at finite temperature. We employ a noncollinear spin-polarized density functional theory to compare the response of the geometrically frustrated exchange interactions to a tetragonal symmetry breaking (the so called piezomagnetic effect) across a range of Mn3AN (A = Rh, Pd, Ag, Co, Ni, Zn, Ga, In, Sn) at zero temperature. Building on the robustness of the effect we focus on Mn3GaN and extend our study to finite temperature using the disordered local moment (DLM) first-principles electronic structure theory to model the interplay between the ordering of Mn magnetic moments and itinerant electron states. We discover a rich temperature-strain magnetic phase diagram with two previously unreported phases stabilized by strains larger than 0.75% and with transition temperatures strongly dependent on strain. We propose an elastocaloric cooling cycle crossing two of the available phase transitions to achieve simultaneously a large isothermal entropy change (due to the first-order transition) and a large adiabatic temperature change (due to the second-order transition).

Název v anglickém jazyce

Frustrated magnetism and caloric effects in Mn-based antiperovskite nitrides: Ab initio theory

Popis výsledku anglicky

We model changes of magnetic ordering in Mn-based antiperovskite nitrides driven by biaxial lattice strain at zero and at finite temperature. We employ a noncollinear spin-polarized density functional theory to compare the response of the geometrically frustrated exchange interactions to a tetragonal symmetry breaking (the so called piezomagnetic effect) across a range of Mn3AN (A = Rh, Pd, Ag, Co, Ni, Zn, Ga, In, Sn) at zero temperature. Building on the robustness of the effect we focus on Mn3GaN and extend our study to finite temperature using the disordered local moment (DLM) first-principles electronic structure theory to model the interplay between the ordering of Mn magnetic moments and itinerant electron states. We discover a rich temperature-strain magnetic phase diagram with two previously unreported phases stabilized by strains larger than 0.75% and with transition temperatures strongly dependent on strain. We propose an elastocaloric cooling cycle crossing two of the available phase transitions to achieve simultaneously a large isothermal entropy change (due to the first-order transition) and a large adiabatic temperature change (due to the second-order transition).

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2017

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

PHYSICAL REVIEW B

ISSN

2469-9950

e-ISSN

2469-9969

Svazek periodika

95

Číslo periodika v rámci svazku

18

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

—

Kód UT WoS článku

000411500800004

EID výsledku v databázi Scopus

2-s2.0-85024368993