Structural properties of InN on PbTiO3 (111) surfaces

Wang, Jianli; Tang, Gang; Wu, Xiaoshan; Pu, Long

doi:10.1007/s10853-014-8171-x

Cited by 5 publications

(4 citation statements)

References 41 publications

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“…The optimized lattice constant of PT is 3.972 Å, which is very close to the experimental value of 3.97 Å [22]. The band gap of PT was calculated to be 2.40 eV in this paper, which is lower than the experimental value of 3.40 eV [26].…”

Section: First-principlessupporting

confidence: 76%

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Mn ions' site and valence in PbTiO3 based on the native vacancy defects

Xin¹,

Pang²,

Gao³

et al. 2021

Condens. Matter Phys.

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Mn ions' doping site and valence were studied in PbTiO3 (PT) with the native vacancy defects by the first-principles calculations. Firstly, the native vacancy defects of Pb, O and Ti in PT were investigated and it was found that Pb vacancy is preferred to others. And then the growth of Mn doped PT should be preferred to Mn ion substituting for an A-site Pb ion with +3 valence when Pb is deficient under equilibrium conditions driven solely by minimization of the formation energy, and this could result in a larger lattice distortion of PT. In addition, when Mn enters the Pb site, the electronegativity of O becomes weaker which makes the domain movement easier in PT to improve the performance of PT, while Mn ion substitution for a B-site Ti ion is the opposite.

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Section: First-principlessupporting

confidence: 76%

“…The cubic phase of PT (space group Pm3m), which is often used in the first principles simulations, was chosen as a model to simplify the calculation [22]. For simulations, a 3 × 3 × 3 supercell [shown in figure 1 (a)] composed of 135 atoms and 27 primitive PT unit cells was established by repeating the unit cell.…”

Section: Model Structuresmentioning

confidence: 99%

Mn ions' site and valence in PbTiO3 based on the native vacancy defects

Xin¹,

Pang²,

Gao³

et al. 2021

Condens. Matter Phys.

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“…We note that, previously, surface structures have already been a target of a number of Monte Carlo studies using a canonical ensemble, which, however, have been severely limited in the scope, accuracy, and comparability with realistic systems. A more general approach employing the concept of a grand potential has been used in thermodynamic analysis of (i) phase segregation for nonstoichiometric surface terminations of various materials (for example, see refs − ), (ii) nonstoichiometric slabs, (iii) interfaces, , and (iv) surface reconstructions. − Following these thermodynamic approaches, a local or global deviation from precise 1:1 stoichiometry at surfaces of ZnO can be trivially incorporated using chemical potentials of O and Zn atoms or ions that are simply added to the total energy of preoptimized surface potential energies. Such an approach is particularly beneficial for modeling ZnO growth that in solutions would involve transient nonstoichiometric (and, possibly, high-energy) configurations, with a general addition (or removal) of Zn x O y at each elementary step cf.…”

Section: Introductionmentioning

confidence: 99%

Why Are Polar Surfaces of ZnO Stable?

et al. 2017

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We probe and rationalize the complex surface chemistry of wurtzite ZnO by employing interatomic potential calculations coupled with a Monte Carlo procedure that sampled over 0.5 million local minima. We analyze the structure and stability of the ( 0001) and (0001̅ ) ZnO surfaces, rationalizing previous patterns found in STM images and explaining the (1 × 1) periodicity reported by LEED analysis. The full range of Zn/O surface occupancies was covered for a (5 × 5) supercell, keeping |m Zn − m O |/N ≈ 0.24 where m and N are the numbers of occupied surface sites and total surface sites, respectively. Our calculations explain why the (5 × 5) reconstructions seen in some experiments and highlight the importance of completely canceling the inherent dipole of the unreconstructed polar surfaces. The experimentally observed rich reconstruction patterns can be traced from the lowest occupancy, showing the thermodynamically most stable configurations of both polar surfaces. Triangular and striped reconstructions are seen, inter alia, on both polar surfaces, and hexagonal patterns also appear on the O terminated surface. Our results explain the main experimental structures observed on these complex surfaces. Moreover, grand canonical simulations of ZnO polar surfaces reveal that disorder is favored and, thus, configurational entropic factors is the the cause of their stability.

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“…3 and 4). The ZnO/AlN heterostructures are modeled by a slab thickness of six ZnO atomic bilayers and six AlN atomic bilayers [35,36]. We use lattice constants a = b = 6.258 Å and c = 101.067 Å.…”

mentioning

confidence: 99%

Effect of an Al-adlayer in the c-plane ZnO/AlN heterostructure

Bai

Líu

Zhang

et al. 2018

EPL

Self Cite

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The stability and band offsets of ZnO on c-plane AlN substrates with and without an Al-adlayer are studied by first-principles calculations. We determine the ZnO/AlN heterostructure by a layer-by-layer mode from the initial adsorption of the alternative layers of Zn and oxygen atoms of the first ZnO unit cell on c-plane AlN surfaces. The Al-adlayer occupies the top sites of AlN substrates and improves the ordered structure of the grown ZnO. The atomic charges, electronic density of states, and band alignment are systematically analyzed for the optimized ZnO/AlN heterojunction. The Al-adlayer induces in-gap states and causes the decrease of the band offsets for the Zn-terminated ZnO/AlN () heterojunction.

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Structural properties of InN on PbTiO3 (111) surfaces

Cited by 5 publications

References 41 publications

Mn ions' site and valence in PbTiO3 based on the native vacancy defects

Mn ions' site and valence in PbTiO3 based on the native vacancy defects

Why Are Polar Surfaces of ZnO Stable?

Effect of an Al-adlayer in the c-plane ZnO/AlN heterostructure

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