The possibility of [X]Cr[Z] – Half-Heusler

compounds
Hoang. T. Thuy
 𝐂𝐮𝟐 𝐌𝐧𝐀𝐥

Fritz Heusler
(1866-1947)

The birth of Heusler alloys

(1903)

[1] Aniruddha Deb, Yoshiharu Sakurai, J.Phys.: Condens. Matter 2000 , 12, 2997-3012

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[3] R. A. de Goot et al, Phys.Rev.Lett. 50, 2024 (1983)
Octahedral site Tetragonal site

𝐂𝟏𝐛 𝐋𝟐𝟏
structure structure

4a 4b 4c
(0, 0, 0) (0.5, 0.5, 0.5) ( 0.25, 0.25, 0.25)

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 Origin of the gap and Slater-Pauling behavior [1]
Transition metal Main group element Transition metal

Density of states evolution via molecular orbitals [2]

Slater-Pauling
the modification of Slater-Pauling !
behavior

[1] I. Galanakis , P. H. Dederichs , N. Papanikolaou , Phys. Rev. B 2002 , 66 , 134428

[2] Wolfgang G. Zeier et al, Nature Rev. Mater 2016, 1 , 16032

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 Main group elements
The nomenclature of Heulser compound

p - block The position of atoms

Transition metals
d-block

4a 4b 4c

(0, 0, 0) (0.5, 0.5, 0.5) ( 0.25, 0.25, 0.25)

s - block

X
Y
Z

Zinc blende
α - phase β- phase - phase

[3] Tanja Graf et.al, J.Prog. Solid st. Chem 2011 ,39 , 1-50 5
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• Computational package: VASP
• Exchange-correlation potential: GGA - PBE
• Energy cut-off: 1000 eV kinetic energy
• Monkhorst – Pack: (171717), (151515) and (111111) adopting for
Brillouin Zone of primitive cell, tetragonal and conventional cell, respectively

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Straining the lattice constant can manifest half-metallic properties by changing Half-metallic properties by
changing the bonding and exchange strength between atoms, shifting the Fermi energy into a gap of one spin
channel, resulting in a HM.

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 [5] Deng et al., J.Appl.Phys 2006 99, 093902

[3] H. Akinaga, T.Manago and M.Shirai, J.Appl.Phys 2000 39, L118 [4] M. Shirai J.Appl.Phys 2003 93, 6844

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Density of state at Equil lattice

at Optimized lattice constant

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 Spin orbit interaction
Spin-orbit interaction is a well-known
phenomenon that manifests itself in lifting
the degeneracy of one-electron energy
levels in atoms, molecules, and solids

In this work, to address the effects of SOI

in Half-Heulser alloy, they demonstrate the
energy difference between the Fermi level
and either the valence or the conduction
band edge in the insulating channel is
dominant factor for neglecting the SOI.

Finding the safe range of lattice constant for neglecting SOI effect

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 Future plan
Hetero structure of half-metals, usually can be used to achieve spin injection from the ferromagnetic
electrode to the semiconductor with 100% spin polarized current.
=> Consider interface of half-metal/semiconductor

Surface free energy*

To determine stability of surface direction G: Gibbs free energy of thin film

Ni : The number of chemical elements
i : The chemical potential
 : The free energy per unit of surface area

* Zhiyong Zhu, et al. Adv. Mater. Interfaces 2015, 1400340

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