A simple electron counting model for half-Heusler surfaces

Kawasaki, Jason K.; Sharan, Abhishek; Johansson, Linda I.  M.; Hjort, Martin; Timm, Rainer; Thiagarajan, Balasubramanian; Schultz, Brian D.; Mikkelsen, Anders; Janotti, Anderson; Palmstrøm, Chris J.

doi:10.1126/sciadv.aar5832

Title: A simple electron counting model for half-Heusler surfaces

Journal Article · Fri Jun 01 00:00:00 EDT 2018 · Science Advances

DOI:https://doi.org/10.1126/sciadv.aar5832· OSTI ID:1499917

^[1];

^[2]; Johansson, Linda I. M. ^[3];

^[4];

^[5]; Mikkelsen, Anders ^[4]; Janotti, Anderson ^[2];

^[3]

Univ. of Wisconsin, Madison, WI (United States); Univ. of California, Santa Barbara, CA (United States)
Univ. of Delaware, Newark, DE (United States)
Univ. of California, Santa Barbara, CA (United States); Lund Univ. (Sweden)
Lund Univ. (Sweden)
Univ. of California, Santa Barbara, CA (United States)

Heusler compounds are a ripe platform for discovery and manipulation of emergent properties in topological and magnetic heterostructures. In these applications, the surfaces and interfaces are critical to performance; however, little is known about the atomic-scale structure of Heusler surfaces and interfaces or why they reconstruct. Using a combination of molecular beam epitaxy, core-level and angle-resolved photoemission, scanning tunneling microscopy, and density functional theory, we map the phase diagram and determine the atomic and electronic structures for several surface reconstructions of CoTiSb (001), a prototypical semiconducting half-Heusler. At low Sb coverage, the surface is characterized by Sb-Sb dimers and Ti vacancies, while, at high Sb coverage, an adlayer of Sb forms. The driving forces for reconstruction are charge neutrality and minimizing the number of Sb dangling bonds, which form metallic surface states within the bulk bandgap. We develop a simple electron counting model that explains the atomic and electronic structure, as benchmarked against experiments and first-principles calculations. We then apply the model to explain previous experimental observations at other half-Heusler surfaces, including the topological semimetal PtLuSb and the half-metallic ferromagnet NiMnSb. The model provides a simple framework for understanding and predicting the surface structure and properties of these novel quantum materials.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Univ. of California, Santa Barbara, CA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: SC0014388

OSTI ID:: 1499917

Journal Information:: Science Advances, Vol. 4, Issue 6; ISSN 2375-2548

Publisher:: AAASCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 16 works

Citation information provided by
Web of Science

References (38)

Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
New Class of Materials: Half-Metallic Ferromagnets de Groot, R. A.; Mueller, F. M.; Engen, P. G. van Physical Review Letters, Vol. 50, Issue 25 https://doi.org/10.1103/PhysRevLett.50.2024	journal	June 1983
Direct evidence for minority spin gap in the $C o_{2} MnSi$ Heusler compound Andrieu, Stéphane; Neggache, Amina; Hauet, Thomas Physical Review B, Vol. 93, Issue 9 https://doi.org/10.1103/PhysRevB.93.094417	journal	March 2016
Structural and electronic properties of molecular beam epitaxially grown Ni1+xTiSn films Rice, A. D.; Kawasaki, J. K.; Verma, N. Journal of Crystal Growth, Vol. 467 https://doi.org/10.1016/j.jcrysgro.2017.03.015	journal	June 2017
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Surface and electronic structure of epitaxial PtLuSb (001) thin films Patel, Sahil J.; Kawasaki, Jason K.; Logan, John Applied Physics Letters, Vol. 104, Issue 20 https://doi.org/10.1063/1.4879475	journal	May 2014
Time-Reversal-Breaking Weyl Fermions in Magnetic Heusler Alloys Wang, Zhijun; Vergniory, M. G.; Kushwaha, S. Physical Review Letters, Vol. 117, Issue 23 https://doi.org/10.1103/PhysRevLett.117.236401	journal	November 2016
The determination of depth profiles from angle-dependent XPS using maximum entropy data analysis Livesey, A. K.; Smith, G. C. Journal of Electron Spectroscopy and Related Phenomena, Vol. 67, Issue 3 https://doi.org/10.1016/0368-2048(93)02035-K	journal	June 1994
Study of the 18-electron band gap and ferromagnetism in semi-Heusler compounds by non-spin-polarized electronic band structure calculations Jung, D.; Koo, H.-J.; Whangbo, M.-H. Journal of Molecular Structure: THEOCHEM, Vol. 527, Issue 1-3, p. 113-119 https://doi.org/10.1016/S0166-1280(00)00483-8	journal	August 2000
The surface composition and spin polarization of NiMnSb epitaxial thin films Ristoiu, D.; Nozières, J. P.; Borca, C. N. Europhysics Letters (EPL), Vol. 49, Issue 5 https://doi.org/10.1209/epl/i2000-00196-9	journal	March 2000
Tunable multifunctional topological insulators in ternary Heusler compounds Chadov, Stanislav; Qi, Xiaoliang; Kübler, Jürgen Nature Materials, Vol. 9, Issue 7 https://doi.org/10.1038/nmat2770	journal	May 2010
Topological R PdBi half-Heusler semimetals: A new family of noncentrosymmetric magnetic superconductors Nakajima, Yasuyuki; Hu, Rongwei; Kirshenbaum, Kevin Science Advances, Vol. 1, Issue 5 https://doi.org/10.1126/sciadv.1500242	journal	June 2015
Molecular-beam epitaxy of the half-Heusler alloy NiMnSb on (In,Ga)As/InP (001) Bach, P.; Bader, A. S.; Rüster, C. Applied Physics Letters, Vol. 83, Issue 3 https://doi.org/10.1063/1.1594286	journal	July 2003
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
Epitaxial growth and surface studies of the Half Heusler compound NiTiSn (001) Kawasaki, Jason K.; Neulinger, Thomas; Timm, Rainer Journal of Vacuum Science & Technology B, Nanotechnology and Microelectronics: Materials, Processing, Measurement, and Phenomena, Vol. 31, Issue 4 https://doi.org/10.1116/1.4807715	journal	July 2013
Half-Heusler ternary compounds as new multifunctional experimental platforms for topological quantum phenomena Lin, Hsin; Wray, L. Andrew; Xia, Yuqi Nature Materials, Vol. 9, Issue 7 https://doi.org/10.1038/nmat2771	journal	May 2010
Evaluation of Half-Heusler Compounds as Thermoelectric Materials Based on the Calculated Electrical Transport Properties Yang, Jiong; Li, Huanming; Wu, Ting Advanced Functional Materials, Vol. 18, Issue 19, p. 2880-2888 https://doi.org/10.1002/adfm.200701369	journal	October 2008
Epitaxial Heusler Alloys: New Materials for Semiconductor Spintronics Palmstrøm, Chris MRS Bulletin, Vol. 28, Issue 10 https://doi.org/10.1557/mrs2003.213	journal	October 2003
A high-mobility electron gas at the LaAlO3/SrTiO3 heterointerface Ohtomo, A.; Hwang, H. Y. Nature, Vol. 427, Issue 6973 https://doi.org/10.1038/nature02308	journal	January 2004
Band gap and stability in the ternary intermetallic compounds NiSn M ( M =Ti,Zr,Hf): A first-principles study Öğüt, Serdar; Rabe, Karin M. Physical Review B, Vol. 51, Issue 16 https://doi.org/10.1103/PhysRevB.51.10443	journal	April 1995
Slater-Pauling behavior and origin of the half-metallicity of the full-Heusler alloys Galanakis, I.; Dederichs, P. H.; Papanikolaou, N. Physical Review B, Vol. 66, Issue 17 https://doi.org/10.1103/PhysRevB.66.174429	journal	November 2002
Large magnetic‐field‐induced strains in Ni ₂ MnGa single crystals Ullakko, K.; Huang, J. K.; Kantner, C. Applied Physics Letters, Vol. 69, Issue 13 https://doi.org/10.1063/1.117637	journal	September 1996
Martensitic transformation and shape memory effect in ferromagnetic Heusler alloy Ni2FeGa Liu, Z. H.; Zhang, M.; Cui, Y. T. Applied Physics Letters, Vol. 82, Issue 3 https://doi.org/10.1063/1.1534612	journal	January 2003
Unexpected surface sensitivity at high energies in angle-resolved photoemission Hofmann, Ph.; Søndergaard, Ch.; Agergaard, S. Physical Review B, Vol. 66, Issue 24 https://doi.org/10.1103/PhysRevB.66.245422	journal	December 2002
Surface half-metallicity of half-Heusler compound FeCrSe and interface half-metallicity of FeCrSe/GaP Khalaf Al-zyadi, Jabbar M.; Jolan, Mudhahir H.; Yao, Kai-Lun Journal of Magnetism and Magnetic Materials, Vol. 403 https://doi.org/10.1016/j.jmmm.2015.11.080	journal	April 2016
Calculation of electron inelastic mean free paths (IMFPs) VII. Reliability of the TPP-2M IMFP predictive equation Tanuma, S.; Powell, C. J.; Penn, D. R. Surface and Interface Analysis, Vol. 35, Issue 3 https://doi.org/10.1002/sia.1526	journal	January 2003
Topological Dangling Bonds with Large Spin Splitting and Enhanced Spin Polarization on the Surfaces of Bi ₂ Se ₃ Lin, Hsin; Das, Tanmoy; Okada, Yoshinori Nano Letters, Vol. 13, Issue 5 https://doi.org/10.1021/nl304099x	journal	April 2013
Observation of a topologically non-trivial surface state in half-Heusler PtLuSb (001) thin films Logan, J. A.; Patel, S. J.; Harrington, S. D. Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms11993	journal	June 2016
Surface reconstructions and transport of epitaxial PtLuSb (001) thin films grown by MBE Patel, Sahil J.; Logan, John A.; Harrington, Sean D. Journal of Crystal Growth, Vol. 436 https://doi.org/10.1016/j.jcrysgro.2015.12.003	journal	February 2016
Surface Electronic States of 18 Valence Electron Half-Heusler Semiconductors Zhu, Zhiyong; Wang, Hao; Schwingenschlögl, Udo Advanced Materials Interfaces, Vol. 2, Issue 4 https://doi.org/10.1002/admi.201400340	journal	January 2015
Covalent bonding and the nature of band gaps in some half-Heusler compounds Kandpal, Hem Chandra; Felser, Claudia; Seshadri, Ram Journal of Physics D: Applied Physics, Vol. 39, Issue 5 https://doi.org/10.1088/0022-3727/39/5/S02	journal	February 2006
Growth and transport properties of epitaxial lattice matched half Heusler CoTiSb/InAlAs/InP(001) heterostructures Kawasaki, Jason K.; Johansson, Linda I. M.; Schultz, Brian D. Applied Physics Letters, Vol. 104, Issue 2 https://doi.org/10.1063/1.4862191	journal	January 2014
The continuing drama of the half-metal/semiconductor interface Attema, J. J.; Wijs, G. A. de; Groot, R. A. de Journal of Physics D: Applied Physics, Vol. 39, Issue 5 https://doi.org/10.1088/0022-3727/39/5/s04	journal	February 2006
Electron counting model and its application to island structures on molecular-beam epitaxy grown GaAs(001) and ZnSe(001) Pashley, M. D. Physical Review B, Vol. 40, Issue 15 https://doi.org/10.1103/physrevb.40.10481	journal	November 1989
Photoemission and scanning-tunneling-microscopy study of GaSb(100) Franklin, G. E.; Rich, D. H.; Samsavar, A. Physical Review B, Vol. 41, Issue 18 https://doi.org/10.1103/physrevb.41.12619	journal	June 1990
Positron-annihilation study of the half-metallic ferromagnet NiMnSb: Experiment Hanssen, K. E. H. M.; Mijnarends, P. E.; Rabou, L. P. L. M. Physical Review B, Vol. 42, Issue 3 https://doi.org/10.1103/physrevb.42.1533	journal	July 1990
Direct observation of an increase in buckled dimers on Si(001) at low temperature Wolkow, Robert A. Physical Review Letters, Vol. 68, Issue 17 https://doi.org/10.1103/physrevlett.68.2636	journal	April 1992
Calculation of Electron Inelastic Mean Free Paths (IMFPs). VII. Reliability of the TPP-2M IMFP Predictive Equation Tanuma, Shigeo; Powell, Cedric; Penn, D. R. Wiley https://doi.org/10.48505/nims.3237	journalarticle	January 2003

Cited By (5)

Electronic structure of epitaxial half-Heusler Co _1-x Ni _x TiSb across the semiconductor to metal transition Harrington, S. D.; Logan, J. A.; Chatterjee, S. Applied Physics Letters, Vol. 113, Issue 9 https://doi.org/10.1063/1.5030553	journal	August 2018
Tuning hydrogen adsorption on pure and doped ZnO (000 1 ¯) surfaces by a simple electron counting model Zhang, Mingfei; Qi, Liang Journal of Applied Physics, Vol. 124, Issue 15 https://doi.org/10.1063/1.5050544	journal	October 2018
Heusler interfaces—Opportunities beyond spintronics? Kawasaki, Jason K. APL Materials, Vol. 7, Issue 8 https://doi.org/10.1063/1.5099576	journal	August 2019
High electrical conductivity in the epitaxial polar metals LaAuGe and LaPtSb Du, Dongxue; Lim, Amber; Zhang, Chenyu APL Materials, Vol. 7, Issue 12 https://doi.org/10.1063/1.5132339	journal	December 2019
Ultralow Magnetic Damping in ${Co}_{2} Mn$ -Based Heusler Compounds: Promising Materials for Spintronics Guillemard, C.; Petit-Watelot, S.; Pasquier, L. Physical Review Applied, Vol. 11, Issue 6 https://doi.org/10.1103/physrevapplied.11.064009	journal	June 2019

Similar Records

Synthesis and Observation of Emergent Phenomena in Epitaxial Heusler Compound Heterostructures

Technical Report · Fri Aug 18 00:00:00 EDT 2023 · OSTI ID:1499917

Palmstrøm, Christopher J.; Janotti, Anderson

Formation of two-dimensional electron and hole gases at the interface of half-Heusler semiconductors

Journal Article · Mon Jun 10 00:00:00 EDT 2019 · Physical Review Materials · OSTI ID:1499917

Sharan, Abhishek; Gui, Zhigang; Janotti, Anderson

Semi-adsorption-controlled growth window for half-Heusler FeVSb epitaxial films

Journal Article · Wed Jul 01 00:00:00 EDT 2020 · Physical Review Materials · OSTI ID:1499917

Shourov, Estiaque H.; Jacobs, Ryan; Behn, Wyatt A.; +8 more

Related Subjects

36 MATERIALS SCIENCE

Title: A simple electron counting model for half-Heusler surfaces

Citation Formats

References (38)

Cited By (5)

Similar Records

Related Subjects