Experimental and theoretical investigation of the crystalline surface, film, and interface properties of antiperovskite Mn3GaN grown by molecular beam epitaxy on MgO(001)

Abbas, Ali; Hernandez, Juan Carlos Moreno; Shrestha, Ashok; Russell, Daniel; Erickson, Tyler; Sun, Kai; Cocoletzi, Gregorio Hernandez; Yang, Fengyuan; Smith, Arthur R.

doi:10.1016/j.surfin.2025.106201

Experimental and theoretical investigation of the crystalline surface, film, and interface properties of antiperovskite Mn₃GaN grown by molecular beam epitaxy on MgO(001)

Journal Article · Thu Mar 20 00:00:00 EDT 2025 · Surfaces and Interfaces

DOI:https://doi.org/10.1016/j.surfin.2025.106201· OSTI ID:2932689

^[1]; ^[2]; Shrestha, Ashok ^[1]; Russell, Daniel ^[3]; Erickson, Tyler ^[1]; Sun, Kai ^[4]; Cocoletzi, Gregorio Hernandez ^[5]; Yang, Fengyuan ^[3]; ^[1]

Ohio Univ., Athens, OH (United States)
Popular Autonomous University of the State of Puebla (Mexico)
The Ohio State Univ., Columbus, OH (United States)
Univ. of Michigan, Ann Arbor, MI (United States)
Univ. Autónoma de Puebla (Mexico)

Here, we present a study of the epitaxial growth, characterization, and theoretical modeling of thin film antiperovskite Mn₃GaN, an antiferromagnetic material with kagome structure which is grown on MgO (001) substrates using N-plasma-assisted molecular beam epitaxy. Reflection high energy electron diffraction is used to assess the in-plane evolution of the film structure during growth, and the surface is investigated in-situ using scanning tunneling microscopy and Auger electron spectroscopy. These results are combined with precision measurements done ex-situ determining the film lattice constants using a combination of x-ray diffraction with reciprocal space mapping and scanning transmission electron microscopy. Overall, a uniform, homogeneous film with an atomically smooth vacuum surface and atomically sharp substrate interface is found having very small in-plane tensile strain and mild out-of-plane compressive strain. First-principles theoretical calculations are applied in order to ascertain the lowest energy models for both the Mn₃GaN surface and the Mn₃GaN/MgO film/substrate interface. Models including MnGa versus MnN surface layers and MnGa versus MnN interfacial layers are considered as functions of both the Mn and Ga chemical potentials. The predictions are discussed in comparison to the experimental results. The overall findings suggest that Mn₃GaN on MgO(001) is a viable epitaxial film which can be further explored in connection with antiferromagnetic spintronics.

View Accepted Manuscript (DOE)

Research Organization:: Ohio Univ., Athens, OH (United States); The Ohio State Univ., Columbus, OH (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE)

Grant/Contract Number:: FG02-06ER46317; SC0001304

OSTI ID:: 2932689

Alternate ID(s):: OSTI ID: 3000101

Journal Information:: Surfaces and Interfaces, Journal Name: Surfaces and Interfaces Vol. 64; ISSN 2468-0230

Publisher:: ElsevierCopyright Statement

Country of Publication:: Netherlands

Language:: English

References (35)

Atomic Displacements Enabling the Observation of the Anomalous Hall Effect in a Non‐Collinear Antiferromagnet Rimmler, Berthold H.; Hazra, Binoy K.; Pal, Banabir Advanced Materials, Vol. 35, Issue 23 https://doi.org/10.1002/adma.202209616	journal	April 2023
Molecular beam epitaxial growth of GaN and GaMnN using a single precursor Kim, K. H.; Lee, K. J.; Kang, H. S. physica status solidi (b), Vol. 241, Issue 7 https://doi.org/10.1002/pssb.200304556	journal	May 2004
Magnetic properties of GaMnN grown via molecular beam epitaxy using a single precursor Lee, K. J.; Kim, K. H.; Yu, F. C. physica status solidi (b), Vol. 241, Issue 12 https://doi.org/10.1002/pssb.200404975	journal	September 2004
Structures magnetiques et transitions du premier ordre dans les perovskites metalliques GaMn3(C1−xNx). Relation avec les composes de terres rares a changement de valence l'Heritier, Ph.; Boursier, D.; Fruchart, R. Materials Research Bulletin, Vol. 14, Issue 9 https://doi.org/10.1016/0025-5408(79)90215-0	journal	September 1979
Diffraction neutronique de Mn3GaN Bertaut, E. F.; Fruchart, D.; Bouchaud, J. P. Solid State Communications, Vol. 6, Issue 5 https://doi.org/10.1016/0038-1098(68)90098-7	journal	May 1968
NMR of 55Mn and (69)(71)Ga in Mn3 GaC and Mn3 GaC0.95 Khoi, Le Dang; Fruchart, Mme E.; Fruchart, M. R. Solid State Communications, Vol. 8, Issue 1 https://doi.org/10.1016/0038-1098(70)90112-2	journal	January 1970
First-principles study of Ti3AC2 (A=Si, Al) (001) surfaces Zhang, H. Z.; Wang, S. Q. Acta Materialia, Vol. 55, Issue 14 https://doi.org/10.1016/j.actamat.2007.04.033	journal	August 2007
Ultra-thin MgO(111)-polar sheets grown onto Ag(111) Sarpi, B.; Daineche, R.; Girardeaux, C. Applied Surface Science, Vol. 361 https://doi.org/10.1016/j.apsusc.2015.11.176	journal	January 2016
Accommodating a hexagonal ζ- phase Mn2N film on a cubic MgO (001) substrate Shrestha, Ashok; Hernandez, Juan Carlos Moreno; Abbas, Ali Applied Surface Science, Vol. 664 https://doi.org/10.1016/j.apsusc.2024.160152	journal	August 2024
First-principles study on growth mechanism of TiN on MgO (1 0 0) and (1 1 0) surfaces Su, Chunming; Zhang, Jing Computational Materials Science, Vol. 189 https://doi.org/10.1016/j.commatsci.2020.110257	journal	March 2021
Structural and magnetic properties of ferrimagnetic ε-phase Mn4N and antiferromagnetic ζ-phase Mn10N thin films on MgO(001) Foley, Andrew; Corbett, Joseph; Richard, Andrea L. Journal of Crystal Growth, Vol. 446 https://doi.org/10.1016/j.jcrysgro.2016.04.029	journal	July 2016
Tuning the ferromagnetism of epitaxial-strained D019-Mn3Ga thin films Holguín-Momaca, José T.; Muñoz-Carnero, Christian J.; Sharma, Himanshu Journal of Magnetism and Magnetic Materials, Vol. 471 https://doi.org/10.1016/j.jmmm.2018.09.100	journal	February 2019
Giant barocaloric effect enhanced by the frustration of the antiferromagnetic phase in Mn3GaN Matsunami, Daichi; Fujita, Asaya; Takenaka, Koshi Nature Materials, Vol. 14, Issue 1 https://doi.org/10.1038/nmat4117	journal	October 2014
The Scherrer equation versus the 'Debye-Scherrer equation' Holzwarth, Uwe; Gibson, Neil Nature Nanotechnology, Vol. 6, Issue 9 https://doi.org/10.1038/nnano.2011.145	journal	August 2011
Controlling spin current polarization through non-collinear antiferromagnetism Nan, T.; Quintela, C. X.; Irwin, J. Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-17999-4	journal	September 2020
Cluster magnetic octupole induced out-of-plane spin polarization in antiperovskite antiferromagnet You, Yunfeng; Bai, Hua; Feng, Xiaoyu Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-26893-6	journal	November 2021
First principles study of surface properties and oxygen adsorption on the surface of Al₃Ti intermetallic alloys Zhou, Yang; Xiong, Huihui; Yin, Yanhong RSC Advances, Vol. 9, Issue 4 https://doi.org/10.1039/C8RA09175G	journal	January 2019
Bandgap and strain engineering in epitaxial rocksalt structure (Ti_0.5Mg_0.5)_1−xAl_xN(001) semiconductors Wang, Baiwei; Zhang, Minghua; Adhikari, Vijaya Journal of Materials Chemistry C, Vol. 8, Issue 36 https://doi.org/10.1039/D0TC03598J	journal	January 2020
Crystalline phase and orientation control of manganese nitride grown on MgO(001) by molecular beam epitaxy Yang, Haiqiang; Al-Brithen, Hamad; Trifan, Eugen Journal of Applied Physics, Vol. 91, Issue 3 https://doi.org/10.1063/1.1425435	journal	February 2002
Antiferromagnetic—Ferromagnetic Transition in the Compound Mn ₃ GaC Bouchaud, Jean‐Pierre; Fruchart, Robert; Pauthenet, René Journal of Applied Physics, Vol. 37, Issue 3 https://doi.org/10.1063/1.1708544	journal	March 1966
WSXM : A software for scanning probe microscopy and a tool for nanotechnology Horcas, I.; Fernández, R.; Gómez-Rodríguez, J. M. Review of Scientific Instruments, Vol. 78, Issue 1 https://doi.org/10.1063/1.2432410	journal	January 2007
Spin density in frustrated magnets under mechanical stress: Mn-based antiperovskites Lukashev, Pavel; Sabirianov, Renat F. Journal of Applied Physics, Vol. 107, Issue 9 https://doi.org/10.1063/1.3365136	journal	April 2010
Preparation and evaluation of Mn3GaN1-x thin films with controlled N compositions Ishino, Sunao; So, Jongmin; Goto, Hirotaka AIP Advances, Vol. 8, Issue 5 https://doi.org/10.1063/1.5007333	journal	December 2017
Investigation of structural, electronic, magnetic, elastic and thermodynamic properties of Mn₃GaN antiperovskite by first principle and Monte Carlo simulations Azouaoui, A.; Benzakour, N.; Hourmatallah, A. Philosophical Magazine, Vol. 101, Issue 13 https://doi.org/10.1080/14786435.2021.1917782	journal	April 2021
Cr₂Ge₂Te₆ nanoribbons with perpendicular magnetic anisotropy and half metallicity: a DFT study Ríos-Vargas, Valeria; Ponce-Pérez, Rodrigo; Moreno-Armenta, María G. Journal of Physics D: Applied Physics, Vol. 55, Issue 48 https://doi.org/10.1088/1361-6463/ac941b	journal	October 2022
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals Hammer, B.; Hansen, L. B.; Nørskov, J. K. Physical Review B, Vol. 59, Issue 11 https://doi.org/10.1103/PhysRevB.59.7413	journal	March 1999
Stability and electronic structure of the ( 1 × 1 ) SrTiO 3 ( 110 ) polar surfaces by first-principles calculations Bottin, François; Finocchi, Fabio; Noguera, Claudine Physical Review B, Vol. 68, Issue 3 https://doi.org/10.1103/PhysRevB.68.035418	journal	July 2003
Theory of the piezomagnetic effect in Mn-based antiperovskites Lukashev, Pavel; Sabirianov, Renat F.; Belashchenko, Kirill Physical Review B, Vol. 78, Issue 18 https://doi.org/10.1103/PhysRevB.78.184414	journal	November 2008
RHEED streaks and instrument response Van Hove, J. M.; Pukite, P.; Cohen, P. I. Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 1, Issue 2 https://doi.org/10.1116/1.571968	journal	April 1983
Molecular beam epitaxy and crystal structure of majority a-plane-oriented and substrate-strained Mn3Sn thin films grown directly on sapphire (0001) Upadhyay, Sneha; Erickson, Tyler; Hall, Hannah Journal of Vacuum Science & Technology A, Vol. 41, Issue 4 https://doi.org/10.1116/6.0002535	journal	June 2023
Study of the structure, structural transition, interface model, and magnetic moments of CrN grown on MgO(001) by molecular beam epitaxy Alam, Khan; Ponce-Pérez, Rodrigo; Sun, Kai Journal of Vacuum Science & Technology A, Vol. 41, Issue 5 https://doi.org/10.1116/6.0002546	journal	August 2023
Epitaxial antiperovskite/perovskite heterostructures for materials design Quintela, Camilo X.; Song, Kyung; Shao, Ding-Fu Science Advances, Vol. 6, Issue 30 https://doi.org/10.1126/sciadv.aba4017	journal	July 2020
Minerals with antiperovskite structure: a review Krivovichev, Sergey V. Zeitschrift für Kristallographie - Crystalline Materials, Vol. 223, Issue 01-02 https://doi.org/10.1524/zkri.2008.0008	journal	January 2008

Similar Records

Dislocation structures, interfacing, and magnetism in the L1₀- MnGa on η_⊥ - Mn₃N₂bilayer

Journal Article · Tue Apr 30 20:00:00 EDT 2019 · Journal of Vacuum Science and Technology A · OSTI ID:1609754

Epitaxial columnar growth of strain-free antiferromagnetic Weyl semimetal Mn₃Sn on wurtzite c-plane GaN/Al₂O₃(0001)

Journal Article · Thu Nov 20 19:00:00 EST 2025 · Journal of Crystal Growth · OSTI ID:3008605

Related Subjects

Density functional theory
Kagome
Scanning transmission electron microscope
Scanning tunneling microscope
Surface reconstruction

Experimental and theoretical investigation of the crystalline surface, film, and interface properties of antiperovskite Mn3GaN grown by molecular beam epitaxy on MgO(001)

Citation Formats

References (35)

Similar Records

Related Subjects

Experimental and theoretical investigation of the crystalline surface, film, and interface properties of antiperovskite Mn₃GaN grown by molecular beam epitaxy on MgO(001)