Bonding mechanism and magnetic ordering in Laves phase λ1-MgCo2 intermetallic compound from theoretical and experimental studies

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F23%3A10470725" target="_blank" >RIV/00216208:11320/23:10470725 - isvavai.cz</a>

Výsledek na webu

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=9vWIjLZdvz" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=9vWIjLZdvz</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.scriptamat.2023.115709" target="_blank" >10.1016/j.scriptamat.2023.115709</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Bonding mechanism and magnetic ordering in Laves phase λ1-MgCo2 intermetallic compound from theoretical and experimental studies

Popis výsledku v původním jazyce

In the present work we have studied the bonding mechanism and magnetism in a hexagonal λ1-MgCo2 Laves phase intermetallic formed at rA/rB= 1.280. Ab initio theoretical calculations for MgCo2 using the projector-augmented wave method implemented in the VASP code showed that Mg carries a formal charge +1.7 |e| while Co atoms are also positively charged with around +0.7 |e| being donated to establish the interatomic covalent Co-Co bonding in a three-dimensional network of Co tetrahedra. MgCo2 is a metallic conductor with ferromagnetic properties and TC=303 K. Neutron Powder Diffraction study showed a collinear ordering of the Co moments, their alignment along the c-axis of the hexagonal unit cell with an average moment of 1.51(2) μB/atom Co. Ab initio computational studies indicate that the Co moments reach the experimentally observed value approx.1.5 μB when the unit cell volume exceeds 160 Å3 (average Co-Co distances 2.43 Å).

Název v anglickém jazyce

Bonding mechanism and magnetic ordering in Laves phase λ1-MgCo2 intermetallic compound from theoretical and experimental studies

Popis výsledku anglicky

In the present work we have studied the bonding mechanism and magnetism in a hexagonal λ1-MgCo2 Laves phase intermetallic formed at rA/rB= 1.280. Ab initio theoretical calculations for MgCo2 using the projector-augmented wave method implemented in the VASP code showed that Mg carries a formal charge +1.7 |e| while Co atoms are also positively charged with around +0.7 |e| being donated to establish the interatomic covalent Co-Co bonding in a three-dimensional network of Co tetrahedra. MgCo2 is a metallic conductor with ferromagnetic properties and TC=303 K. Neutron Powder Diffraction study showed a collinear ordering of the Co moments, their alignment along the c-axis of the hexagonal unit cell with an average moment of 1.51(2) μB/atom Co. Ab initio computational studies indicate that the Co moments reach the experimentally observed value approx.1.5 μB when the unit cell volume exceeds 160 Å3 (average Co-Co distances 2.43 Å).

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

2023

Kód důvěrnosti údajů

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

Název periodika

Scripta Materialia

ISSN

1359-6462

e-ISSN

1872-8456

Svazek periodika

237

Číslo periodika v rámci svazku

prosinec

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

5

Strana od-do

115709

Kód UT WoS článku

001158802800001

EID výsledku v databázi Scopus

2-s2.0-85167451597