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First principles calculations of the structural, electronic, magnetic, and thermodynamic properties of the Nd₂MgGe₂ and Gd₂MgGe₂ intermetallic compounds.

ABSTRACT: In recent years the intermetallic ternary RE₂MgGe₂ (RE = rare earth) compounds attract interest in a variety of technological areas. We therefore investigate in the present work the structural, electronic, magnetic, and thermodynamic properties of Nd₂MgGe₂ and Gd₂MgGe₂. Spin-orbit coupling is found to play an essential role in realizing the antiferromagnetic ground state observed in experiments. Both materials show metallicity and application of a Debye-Slater model demonstrates low thermal conductivity and little effects of the RE atom on the thermodynamic behavior.

SUBMITTER: Menouer S

PROVIDER: S-EPMC8149671 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature

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First principles calculations of the structural, electronic, magnetic, and thermodynamic properties of the Nd2MgGe2 and Gd2MgGe2 intermetallic compounds.

Menouer S S Abid O Miloud OM Benzair A A Yakoubi A A Khachai H H Schwingenschlögl U U

Scientific reports 20210525 1

In recent years the intermetallic ternary RE2MgGe2 (RE = rare earth) compounds attract interest in a variety of technological areas. We therefore investigate in the present work the structural, electronic, magnetic, and thermodynamic properties of Nd2MgGe2 and Gd2MgGe2. Spin-orbit coupling is found to play an essential role in realizing the antiferromagnetic ground state observed in experiments. Both materials show metallicity and ...[more]

PMID: 34035317

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