Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Computational Investigation of Half-Heusler Compounds for Spintronics
  Applications   We present first-principles density functional calculations of the electronic
structure, magnetism, and structural stability of 378 $\textit{XYZ}$
half-Heusler compounds (with $X=$ Cr, Mn, Fe, Co, Ni, Ru, Rh, $Y=$ Ti, V, Cr,
Mn, Fe, Ni, $Z=$ Al, Ga, In, Si, Ge, Sn, P, As, Sb). We find that a
"Slater-Pauling density of states" with a gap or pseudogap at three states per
atom below the gap in at least one spin channel is a common feature in
half-Heusler compounds. We find that the presence of such a gap at the Fermi
energy in one or both spin channels contributes greatly to the stability of a
half-Heusler compound. We calculate the formation energy of each compound and
systematically investigate its stability against all other phases in the Open
Quantum Materials Database (OQMD). We represent the thermodynamic phase
stability of each compound as its distance from the convex hull of stable
phases in the respective chemical space and show that the hull distance of a
compound is a good measure of the likelihood of its experimental synthesis. We
identify 26 18-electron semiconductors, 45 half-metals, and 34 near half-metals
with negative formation energy, that follow the Slater-Pauling rule of three
electrons per atom. Our calculations predict new thermodynamically stable
semiconducting phases NiScAs, RhTiP, and RuVAs, which merit further
experimental exploration. Further, two interesting zero-moment half-metals,
CrMnAs and MnCrAs, are calculated to have negative formation energy. In
addition, our calculations predict a number of new, hitherto unreported,
semiconducting (e.g., CoVGe, FeVAs), half-metallic (e.g., RhVSb), near
half-metallic (e.g., CoFeSb, CoVP) half-Heusler compounds to lie close to the
respective convex hull of stable phases, and thus may be experimentally
realized under suitable synthesis conditions, resulting in potential candidates
for various spintronics applications.

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The categories of this paper are: math-ph
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The categories of this paper are: dg-ga
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The categories of this paper are: alg-geom
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The categories of this paper are: nlin
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The categories of this paper are: acc-phys
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The categories of this paper are: mtrl-th
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The categories of this paper are: funct-an
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The categories of this paper are: astro-ph
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The categories of this paper are: hep-ex
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The categories of this paper are: plasm-ph
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The categories of this paper are: atom-ph
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The categories of this paper are: adap-org
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The categories of this paper are: bayes-an
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The categories of this paper are: q-fin
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The categories of this paper are: chao-dyn
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The categories of this paper are: hep-ph