Structural stability and electronic properties of LaO- and NiO2-terminated LaNiO3 (001) surface

Guan, Li; Zuo, Jin-Gai; Jia, Guoqi; Liu, Qingbo; Wei, Wei; Guo, Jianxin; Dai, Xuefang; Liu, Baoting; Wang, Yinglong; Fu, Guangsheng

doi:10.1016/j.apsusc.2012.10.066

Cited by 10 publications

(4 citation statements)

References 32 publications

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“…The calculated surface energies of different LaNiO 3 surfaces are presented in Table 1 . The results indicate that the (001) surface possesses the lowest surface energy; therefore, the (001) surface is considered to be the most stable surface, which is similar to that in Reference [ 15 ] where the surface energy for the LaO-terminated (001) surface is approximately 2.03 eV/Å 2 . Choi et al [ 24 ] and Evarestov et al [ 25 ] also mention that the LaNiO 3 (001) surface is generally the most stable surface in perovskites.…”

Section: Models and Computational Methodssupporting

confidence: 84%

“…Kohn et al [ 13 ] investigated the electronic structure of LaNiO 3 using first principles density functional theory (DFT) calculations. Guan et al [ 14 , 15 ] investigated the electronic structure of LaNiO 3 using first principles calculations, and then calculated the surface energy of LaNiO 3 (001) and studied the electronic structure of the surface. Due to its good conductivity; high chemical stability; and high catalytic activity, LaNiO 3 is often used in the manufacture of thin film electrode materials, electron emitters, and catalysts [ 11 , 16 , 17 , 18 ].…”

Section: Introductionmentioning

confidence: 99%

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A First Principles Study of H2 Adsorption on LaNiO3(001) Surfaces

Pan

Chen

et al. 2017

Materials

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The adsorption of H2 on LaNiO3 was investigated using density functional theory (DFT) calculations. The adsorption sites, adsorption energy, and electronic structure of LaNiO3(001)/H2 systems were calculated and indicated through the calculated surface energy that the (001) surface was the most stable surface. By looking at optimized structure, adsorption energy and dissociation energy, we found that there were three types of adsorption on the surface. First, H2 molecules completely dissociate and then tend to bind with the O atoms, forming two –OH bonds. Second, H2 molecules partially dissociate with the H atoms bonding to the same O atom to form one H2O molecule. These two types are chemical adsorption modes; however, the physical adsorption of H2 molecules can also occur. When analyzing the electron structure of the H2O molecule formed by the partial dissociation of the H2 molecule and the surface O atom, we found that the interaction between H2O and the (001) surface was weaker, thus, H2O was easier to separate from the surface to create an O vacancy. On the (001) surface, a supercell was constructed to accurately study the most stable adsorption site. The results from analyses of the charge population; electron localization function; and density of the states indicated that the dissociated H and O atoms form a typical covalent bond and that the interaction between the H2 molecule and surface is mainly due to the overlap-hybridization among the H 1s, O 2s, and O 2p states. Therefore, the conductivity of LaNiO3(001)/H2 is stronger after adsorption and furthermore, the conductivity of the LaNiO3 surface is better than that of the LaFeO3 surface.

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Section: Models and Computational Methodssupporting

confidence: 84%

Section: Introductionmentioning

confidence: 99%

A First Principles Study of H2 Adsorption on LaNiO3(001) Surfaces

Pan

Chen

et al. 2017

Materials

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“…The values of the Poisson ratio and Young's modulus can be obtained using Equation ( 9) and (11), respectively. For the tetragonal system, Cauchy pressures along a-axis and b-axis are given by: The mechanical properties of tetragonal ZrSiO 3 and its ZrOand SiO 2 -terminated slabs are calculated and are displayed in Figure 12a,b.…”

Section: Elastic Propertiesmentioning

confidence: 99%

“…Terki et al [ 10 ] studied BaZrO 3 and SrZrO 3 , revealing that they exhibit insulating characteristics characterized by wide bandgaps in their electronic structures. Li et al [ 11 ] used Cambridge serial total energy package software and density functional theory (DFT)‐based calculations with generalized gradient approximation for the study of structural stability and electronic properties of LaO‐ and NiO 2 ‐terminated LaNiO 3 (001) surface. Their calculations showed the impact of surface termination, atomic relaxation, and the role of Ni 3d electrons in influencing the surface energy and electronic states of LaNiO 3 perovskite.…”

Section: Introductionmentioning

confidence: 99%

First‐Principles Investigations of Structural, Electronic, and Elastic Properties of ZrSiO₃ Perovskite: Layer Dependence, Surface Termination, and Pressure Effects

Pokharel,

Yadav,

Pantha

et al. 2024

Physica Status Solidi (b)

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Zirconium silicate (ZrSiO3) perovskite is a promising material for various technological applications. The structural, electronic, and thermodynamic properties of ZrSiO3 perovskite are studied under different conditions, including pressure and layer configuration variations using density functional theory. The present investigation includes a thorough analysis of 2D perovskite derivatives derived from its basic 3D structure. The bulk and surface‐terminated silicon‐dominant SiO2 and zirconium‐dominant ZrO compounds are found to be mechanically stable with an anisotropy factor above 1. The calculated indirect‐bandgap values for the ZrO termination and SiO2 termination are found to be 2.585 and 1.639 eV, respectively. Moreover, the pore size of the SiO2‐terminated slab model of ZrSiO3 is calculated to be 105.39 μm and that for ZrO‐termination to be 129.30 μm. Thus, the material considered for the study can have potential applications in bone regeneration and tissue engineering. Further, the possibilities for modifying ZrSiO3 for uses in electrical devices, sensors, sustainable energy materials, and even biomedical applications like tissue engineering are intriguingly expanded by the present findings.

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Disentangling Epitaxial Growth Mechanisms of Solution Derived Functional Oxide Thin Films

Queraltó

Mata

Arbiol

et al. 2016

Adv Materials Inter

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We have investigated the mechanisms of epitaxial development and functional properties of oxide thin films (Ce 0.9 Zr 0.1 O 2-y , LaNiO 3 and Ba 0.8 Sr 0.2 TiO 3) grown on single crystal substrates (Y 2 O 3 :ZrO 2 , LaAlO 3 and SrTiO 3) by the chemical solution deposition approach. Rapid thermal annealing furnaces are very powerful tools in this study providing valuable information of the early stages of nucleation, the kinetics of epitaxial film growth and the coarsening of nanocrystalline phases. Advanced transmission electron microscopies, x-ray diffraction and atomic force microscopy are employed to investigate the film microstructure and morphology, microstrain relaxation and epitaxial crystallization. We demonstrate that the isothermal evolution towards epitaxial film growth follows a self-limited process driven by atomic diffusion, and surface and interface energy minimization. All investigated oxides

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Structural stability and electronic properties of LaO- and NiO2-terminated LaNiO3 (001) surface

Cited by 10 publications

References 32 publications

A First Principles Study of H2 Adsorption on LaNiO3(001) Surfaces

A First Principles Study of H2 Adsorption on LaNiO3(001) Surfaces

First‐Principles Investigations of Structural, Electronic, and Elastic Properties of ZrSiO₃ Perovskite: Layer Dependence, Surface Termination, and Pressure Effects

Disentangling Epitaxial Growth Mechanisms of Solution Derived Functional Oxide Thin Films

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Structural stability and electronic properties of LaO- and NiO2-terminated LaNiO3 (001) surface

Cited by 10 publications

References 32 publications

A First Principles Study of H2 Adsorption on LaNiO3(001) Surfaces

A First Principles Study of H2 Adsorption on LaNiO3(001) Surfaces

First‐Principles Investigations of Structural, Electronic, and Elastic Properties of ZrSiO3 Perovskite: Layer Dependence, Surface Termination, and Pressure Effects

Disentangling Epitaxial Growth Mechanisms of Solution Derived Functional Oxide Thin Films

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First‐Principles Investigations of Structural, Electronic, and Elastic Properties of ZrSiO₃ Perovskite: Layer Dependence, Surface Termination, and Pressure Effects