F.B. Mahoungou-Nguimbi , L. Mouketo , B.R. Malonda-Boungou , A.T. Raji , B. M’Passi-Mabiala
{"title":"Ni thin-films on Pd surfaces and effects of oxygen adsorption: Ab-initio study of structures, electronic properties, magnetic anisotropy","authors":"F.B. Mahoungou-Nguimbi , L. Mouketo , B.R. Malonda-Boungou , A.T. Raji , B. M’Passi-Mabiala","doi":"10.1016/j.susc.2024.122570","DOIUrl":null,"url":null,"abstract":"<div><p>We report first-principles electronic structure calculations of the structural, electronic, and magnetic properties of model epitaxial layers consisting of nickel (Ni) atomic layers deposited on palladium (Pd) substrate, <em>i.e.</em>, Ni(001)<span><math><msub><mrow></mrow><mrow><mi>m</mi></mrow></msub></math></span> <span><math><mo>∣</mo></math></span>Pd<span><math><msub><mrow><mrow><mo>(</mo><mn>001</mn><mo>)</mo></mrow></mrow><mrow><mi>n</mi></mrow></msub></math></span> where <span><math><mrow><mi>m</mi><mo>=</mo><mn>1</mn><mo>,</mo><mn>2</mn><mo>,</mo><mn>6</mn></mrow></math></span> and <span><math><mrow><mi>n</mi><mo>=</mo><mn>3</mn><mo>,</mo><mn>10</mn><mo>,</mo></mrow></math></span> are layer thicknesses. We also investigate the effect of oxygen adsorption on the calculated properties. We found variation in magnetization of between <span><math><mrow><mo>≈</mo><mn>0</mn><mo>.</mo><mn>6</mn><msub><mrow><mi>μ</mi></mrow><mrow><mi>B</mi></mrow></msub></mrow></math></span> to 1.00 <span><math><msub><mrow><mi>μ</mi></mrow><mrow><mi>B</mi></mrow></msub></math></span> across the nickel layers. Also, finite magnetic moments albeit of small values of between 0.2 <span><math><msub><mrow><mi>μ</mi></mrow><mrow><mi>B</mi></mrow></msub></math></span> and 0.3 <span><math><msub><mrow><mi>μ</mi></mrow><mrow><mi>B</mi></mrow></msub></math></span> is found on the Pd at the interface. This magnetic moment on an otherwise non-magnetic Pd atoms has been adduced to interfacial strain due to lattice mismatch between the Ni and Pd layers at the Ni<span><math><mo>|</mo></math></span>Pd interface. The effect of adsorbed oxygen on the Ni<span><math><msub><mrow></mrow><mrow><mi>m</mi></mrow></msub></math></span> <span><math><mo>∣</mo></math></span>Pd<span><math><msub><mrow></mrow><mrow><mi>n</mi></mrow></msub></math></span> is that it increases the magnetic moment on the nickel layers. Also, regarding the magnitude of magnetic anisotropy energy (MAE), we found a high perpendicular values of 1.63 meV and 1.37 meV per unit cell respectively for Ni<span><math><msub><mrow></mrow><mrow><mi>m</mi></mrow></msub></math></span> <span><math><mo>∣</mo></math></span>Pd<sub>10</sub> (<span><math><mrow><mi>m</mi><mo>=</mo><mn>2</mn><mo>,</mo><mn>6</mn></mrow></math></span>) which are relatively higher than those reported for other transition metal epitaxial layers. However, the presence of oxygen atom on the Ni<span><math><mo>∣</mo></math></span>Pd changes the direction and magnitude of MAE. Indeed, O adsorption favours or enhances in-plane magnetization direction depending on the thickness of the Ni layers for a fixed Pd thickness. Plots of local density of states (LDOS) which include the effect of spin–orbit coupling (SOC), show that in the case of Ni<span><math><mo>∣</mo></math></span>Pd having perpendicular MAE, there appears a new SOC-induced electronic states below and above the Fermi level. These states appears to stabilize this type of magnetic anisotropy. On the other hand, in-plane MAE is characterized by SOC-induced localized states below the Fermi level (E<span><math><msub><mrow></mrow><mrow><mi>F</mi></mrow></msub></math></span>) as well as the lowering of the DOS at the E<span><math><msub><mrow></mrow><mrow><mi>F</mi></mrow></msub></math></span>. Our work explores the physical, magnetic and electronic properties that may be useful in designing Ni<span><math><mo>∣</mo></math></span>Pd-based superlattices for magnetic or spintronic applications.</p></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"750 ","pages":"Article 122570"},"PeriodicalIF":2.1000,"publicationDate":"2024-08-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Surface Science","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0039602824001213","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
We report first-principles electronic structure calculations of the structural, electronic, and magnetic properties of model epitaxial layers consisting of nickel (Ni) atomic layers deposited on palladium (Pd) substrate, i.e., Ni(001) Pd where and are layer thicknesses. We also investigate the effect of oxygen adsorption on the calculated properties. We found variation in magnetization of between to 1.00 across the nickel layers. Also, finite magnetic moments albeit of small values of between 0.2 and 0.3 is found on the Pd at the interface. This magnetic moment on an otherwise non-magnetic Pd atoms has been adduced to interfacial strain due to lattice mismatch between the Ni and Pd layers at the NiPd interface. The effect of adsorbed oxygen on the Ni Pd is that it increases the magnetic moment on the nickel layers. Also, regarding the magnitude of magnetic anisotropy energy (MAE), we found a high perpendicular values of 1.63 meV and 1.37 meV per unit cell respectively for Ni Pd10 () which are relatively higher than those reported for other transition metal epitaxial layers. However, the presence of oxygen atom on the NiPd changes the direction and magnitude of MAE. Indeed, O adsorption favours or enhances in-plane magnetization direction depending on the thickness of the Ni layers for a fixed Pd thickness. Plots of local density of states (LDOS) which include the effect of spin–orbit coupling (SOC), show that in the case of NiPd having perpendicular MAE, there appears a new SOC-induced electronic states below and above the Fermi level. These states appears to stabilize this type of magnetic anisotropy. On the other hand, in-plane MAE is characterized by SOC-induced localized states below the Fermi level (E) as well as the lowering of the DOS at the E. Our work explores the physical, magnetic and electronic properties that may be useful in designing NiPd-based superlattices for magnetic or spintronic applications.
期刊介绍:
Surface Science is devoted to elucidating the fundamental aspects of chemistry and physics occurring at a wide range of surfaces and interfaces and to disseminating this knowledge fast. The journal welcomes a broad spectrum of topics, including but not limited to:
• model systems (e.g. in Ultra High Vacuum) under well-controlled reactive conditions
• nanoscale science and engineering, including manipulation of matter at the atomic/molecular scale and assembly phenomena
• reactivity of surfaces as related to various applied areas including heterogeneous catalysis, chemistry at electrified interfaces, and semiconductors functionalization
• phenomena at interfaces relevant to energy storage and conversion, and fuels production and utilization
• surface reactivity for environmental protection and pollution remediation
• interactions at surfaces of soft matter, including polymers and biomaterials.
Both experimental and theoretical work, including modeling, is within the scope of the journal. Work published in Surface Science reaches a wide readership, from chemistry and physics to biology and materials science and engineering, providing an excellent forum for cross-fertilization of ideas and broad dissemination of scientific discoveries.