CN112908427A - High-throughput screening method for rare earth nickelate material point defects - Google Patents
High-throughput screening method for rare earth nickelate material point defects Download PDFInfo
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Abstract
The invention discloses a high-flux screening method for rare earth nickelate material point defects, which comprises the following steps: constructing a rare earth nickelate supercell model, and converting the rare earth nickelate supercell model into three-dimensional atomic coordinate information; carrying out structural optimization on the three-dimensional atomic coordinate information to obtain three-dimensional atomic coordinate information with a stable structure; static self-consistent calculation is carried out on the three-dimensional atomic coordinate information of the stable structure to obtain the energy of the rare earth nickelate intrinsic point defect structure; and screening the point defect position with the lowest energy as the structural position of the rare earth nickelate intrinsic point defect according to the energy. The method determines the quantitative size of the forming energy of the rare earth nickelate intrinsic point defects by screening the defect positions with high flux, simulates an atomic microstructure and an electronic behavior, has important significance for enhancing the oxidation resistance of the rare earth nickelate film, improving the visible light transmittance and regulating the metal insulator transition temperature of the rare earth nickelate, and plays an active role in the practical application of detectors and intelligent windows.
Description
Technical Field
The invention belongs to the technical field of inorganic functional materials, and particularly relates to a high-throughput screening method for rare earth nickelate material point defects.
Background
The rare earth nickelate is a perovskite structure system having metal-insulator transition, and many external factors inducing the metal-insulator transition include light, temperature, electric field, pressure, magnetic field, and the like. Along with the metal-insulator transition process, the rare earth nickelate material has obvious changes in optical, thermal and electrical properties, so that the rare earth nickelate material has wide application prospects in the aspects of storage, display, sensing and the like.
The research aiming at the rare earth nickelate focuses on two aspects, namely basic research on the phase change mechanism of the metal-insulator and application research on performance change before and after phase change. The rare earth nickelate material has various intrinsic point defects with different valence states, and the concentration of the defects is influenced by various external factors, so a high-throughput screening and characterization method is needed. The atomic microstructure and the electronic behavior of the point defects are characterized by high-throughput screening, so that the method has important significance for enhancing the oxidation resistance of the rare earth nickelate film, improving the visible light transmittance and regulating the metal-insulator transition temperature of the rare earth nickelate, and plays an active role in the practical application of detectors and intelligent windows.
Disclosure of Invention
The invention aims to solve the technical problem of providing a high-flux screening method for the point defects of the rare earth nickelate material, which can be used for determining the relationship among the intrinsic point defects of the rare earth nickelate material, representing the atomic microstructure and the electronic behavior of the point defects through high-flux screening, has important significance for enhancing the oxidation resistance of a rare earth nickelate film, improving the visible light transmittance and regulating the metal insulator transition temperature of the rare earth nickelate film, and plays a positive role in the practical application of detectors and intelligent windows.
In order to achieve the purpose, the invention adopts the following technical scheme:
a high-flux screening method for rare earth nickelate material point defects comprises the following steps:
step S1, constructing a rare earth nickelate supercell model, and converting the rare earth nickelate supercell model into three-dimensional atomic coordinate information;
step S2, carrying out structure optimization on the three-dimensional atomic coordinate information to obtain three-dimensional atomic coordinate information with a stable structure; static self-consistent calculation is carried out on the three-dimensional atomic coordinate information of the stable structure to obtain the energy of the rare earth nickelate intrinsic point defect structure; and screening the point defect position with the lowest energy as the structural position of the rare earth nickelate intrinsic point defect according to the energy.
Preferably, the rare earth element in the rare earth nickelate substance comprises one of Pr, Nd, Sm, Gd, Dy, Ho, Er, Y and Lu.
Preferably, the position of the point defect in the rare earth nickelate is set through the three-dimensional atomic coordinate information.
Preferably, the type of the point defect is a Re vacancy, a Ni vacancy, an O vacancy, a Re gap, a Ni gap, an O gap, and two kinds of cation-inversion defects of Re and Ni.
Preferably, the first principle calculation based on the density functional is adopted in the step 2 to obtain the energy of the rare earth nickelate intrinsic point defect structure, and further obtain the defect performance.
Preferably, the interaction between the ion real and valence electrons is described by using the method of adding plane waves, the density functional adopts the method of generalized gradient approximation, the truncation energy of the plane waves is 520eV, and the energy convergence standard of the ion step is 520eV
Preferably, in step 1, the rare earth nickelate point defect model is configured to be antiferromagnetic.
Preferably, in the structural optimization in step S2, an inverse spatial high symmetry point is generated in the Monkhorst-Pack method, and the inverse spatial high symmetry point is set to 3 × 6 × 2.
Preferably, the rare earth nickelate supercellular model is constructed in step S1 by crystal structure visualization software.
The invention has the beneficial effects that:
(1) the method is based on the first principle, and can calculate the atomic structure, the electronic structure and the total energy information of the system without other parameters as long as the information of the types and the basic crystal structures of the elements forming the rare earth nickelate system is known;
(2) the change rule of the rare earth nickelate intrinsic point defect is revealed through calculation, necessary supplement can be carried out on experimental research, and theoretical guidance and design basis can be provided for preparation of new materials;
(3) the method adopts a high-flux calculation screening method, does not need to invest experimental equipment and raw materials except a computer, greatly reduces the cost, and has high efficiency and easily controlled process.
Drawings
FIG. 1 is a schematic flow chart of the high throughput screening method for rare earth nickelate material point defects of the present invention;
FIG. 2(a) is a view showing the original structure of perovskite;
FIG. 2(b) is a diagram of an exemplary rare earth nickelate protocell according to the present invention;
FIG. 3 is an exemplary rare earth nickelate SmNiO3The forming energy of the intrinsic point defect under different unit cell sizes is shown schematically, and the forming energy does not consider the chemical potential;
FIG. 4 is an exemplary rare earth nickelate NdNiO3Stable chemical potential range diagram of (1).
Detailed Description
The following provides a detailed description of the preferred embodiments of the present invention with reference to the accompanying drawings.
As shown in FIG. 1, the invention provides a high-throughput screening method for rare earth nickelate material point defects, which comprises the following steps:
step S1, constructing a rare earth nickelate supercell model, and converting the rare earth nickelate supercell model into three-dimensional atomic coordinate information;
step S2, carrying out structure optimization on the three-dimensional atomic coordinate information to obtain three-dimensional atomic coordinate information with a stable structure; static self-consistent calculation is carried out on the three-dimensional atomic coordinate information of the stable structure to obtain the energy (namely, a charge density data file) of the rare earth nickelate intrinsic point defect structure; according to the energy, screening the point defect position with the lowest energy as the structure position of the rare earth nickelate intrinsic point defect
Furthermore, the rare earth element in the rare earth nickelate substance comprises one of Pr, Nd, Sm, Gd, Dy, Ho, Er, Y and Lu.
Further, setting the position of the point defect in the rare earth nickelate according to the three-dimensional atomic coordinate information; the types of the point defects are Re vacancy, Ni vacancy, O vacancy, Re gap, Ni gap, O gap and two kinds of cation inversion defects of Re and Ni.
Further, calculating by adopting a density functional-based first principle in the step 2 to obtain the energy of the rare earth nickelate intrinsic point defect structure, and further obtain the defect performance; specifically, the interaction of the ionic real and valence electrons is described by using an embellished plane wave method, the density functional adopts a generalized gradient approximation method, the plane wave truncation energy is 520eV, and the energy convergence standard of the ionic step is
And the calculation result of the system is ensured to reach sufficient calculation precision within controllable calculation amount.
Further, in the step 1, the rare earth nickelate point defect model is set to be antiferromagnetic; and step S1, constructing a rare earth nickelate supercell model through crystal structure visualization software.
Further, in the structural optimization in step S2, an inverse spatial high symmetry point is generated in the Monkhorst-Pack method, and the inverse spatial high symmetry point is set to 3 × 6 × 2. The grid points can be generated simply and quickly, and meanwhile, the special points are avoided, and the calculation efficiency is improved.
The invention has the following characteristics:
1. high-flux screening the intrinsic point defect position of the rare earth nickelate, and carrying out geometric optimization on the crystal structure of the rare earth nickelate based on a density functional first principle calculation method; and compiling a calculation input file by adopting relevant data read by the data manual, and screening the positions of a plurality of point defects at high flux.
2. And testing the convergence of the model by high-throughput, constructing a plurality of models with different sizes, and setting a plurality of screened point defects in each model to test the convergence of the model. And determining valence electrons participating in calculation during testing, selecting certain plane wave cut-off energy and the size of the inverted space high-symmetry point grid, and setting the convergence standard of the interaction force between atoms and the convergence standard of the energy.
3. And (4) high-flux calculation of the sizes of different intrinsic point defects of the rare earth nickelate. High-throughput calculation of several point defects is carried out under different chemical potential ranges, and for each defect, two different positions of the Fermi surface are considered, wherein the Fermi surface is at the bottom of a conduction band, and the Fermi surface is at the top of a valence band.
And (4) writing a calculation input file according to the relevant data of the rare earth nickelate read from the data manual. The data of the optimized structure constant of the relevant point defect are shown in table 1, and shown in fig. 2(a) and 2(b), the perovskite primitive structure and the rare earth nickelate primitive cell structure are shown. And (3) screening the positions of eight point defects at high flux, wherein the eight point defects comprise three vacancies, three gaps and two cation inversion defects. Meanwhile, a plurality of models are constructed, the positions of the point defects which have been screened out are set in each model, and the convergence of the models is tested as shown in fig. 3. After the position of the good point defect is determined, the defect forming energy is calculated by using a forming energy formula through static energy, and the chemical potential range of the rare earth nickelate is also calculated because the defect forming energy formula relates to the chemical potential of a system. FIG. 4 shows NdNiO3The shaded area in the figure is the area where the substance can exist stably. The values of the A, B, C and D vertices are shown in Table 2. The size is compared by calculating 8 large defects for each vertex. The point defect formation energy corresponding to the chemical potential of rare earth nickelate at the boundary point a in fig. 3 is shown in table 3. It can be seen from table 3 that vacancy defects generally have a lower point defect formation energy. Then, calculation and analysis (density of states and energy bands) of the electronic structure were performed for the point defects. The defect application of the rare earth nickelate is provided with more theoretical support through the analysis.
Table 1 comparison of rare earth nickelate crystal optimization structure data with experimental values
Table 2 shows the chemical potentials of Re, Ni and O, the vertices corresponding to the vertices A, B, C and D in FIG. 3
| -μPr | -μHf | -μO | -μNd | -μNi | -μO | -μSm | -μNi | -μO | |
| A:Ni-&Ni2O3-rich | 7.73 | 0.00 | 0.83 | 7.85 | 0.00 | 0.83 | 7.97 | 0.00 | 0.83 |
| B:O-&Ni2O3-rich | 8.97 | 1.25 | 0.00 | 9.09 | 1.25 | 0.00 | 9.22 | 1.25 | 0.00 |
| C:O-&Re2O3-rich | 9.30 | 0.92 | 0.00 | 9.48 | 0.86 | 0.00 | 9.68 | 0.79 | 0.00 |
| D:Ni-&Re2O3-rich | 8.38 | 0.00 | 0.61 | 8.61 | 0.00 | 0.58 | 8.89 | 0.00 | 0.53 |
| -μGd | -μNi | -μO | -μDy | -μNi | -μO | -μHo | -μNi | -μO | |
| A:Ni-&Ni2O3-rich | 8.09 | 0.00 | 0.83 | 8.24 | 0.00 | 0.83 | 8.30 | 0.00 | 0.83 |
| B:O-&Ni2O3-rich | 9.34 | 1.25 | 0.00 | 9.48 | 1.25 | 0.00 | 9.54 | 1.25 | 0.00 |
| C:O-&Re2O3-rich | 9.73 | 0.86 | 0.00 | 10.05 | 0.68 | 0.00 | 10.12 | 0.67 | 0.00 |
| D:Ni-&Re2O3-rich | 8.87 | 0.00 | 0.57 | 9.36 | 0.00 | 0.46 | 9.45 | 0.00 | 0.45 |
| -μEr | -μNi | -μO | -μY | -μNi | -μO | -μLu | -μNi | -μO | |
| A:Ni-&Ni2O3-rich | 8.33 | 0.00 | 0.83 | 8.16 | 0.00 | 0.83 | 8.44 | 0.00 | 0.83 |
| B:O-&Ni2O3-rich | 9.58 | 1.25 | 0.00 | 9.41 | 1.25 | 0.00 | 9.68 | 1.25 | 0.00 |
| C:O-&Re2O3-rich | 10.18 | 0.65 | 0.00 | 9.95 | 0.70 | 0.00 | 10.33 | 0.60 | 0.00 |
| D:Ni-&Re2O3-rich | 9.53 | 0.00 | 0.43 | 9.25 | 0.00 | 0.47 | 9.74 | 0.00 | 0.40 |
TABLE 3 intrinsic point defect formation energy of rare earth nickelate at boundary point A in FIG. 4
The invention defines the size relationship of the intrinsic point defects of the rare earth nickelate, characterizes the atomic microstructure and the electronic behavior of the point defects by high-throughput screening, has important significance for enhancing the oxidation resistance of the rare earth nickelate film, improving the visible light transmittance and regulating the metal-insulator transition temperature of the rare earth nickelate, and plays an active role in the practical application of the intelligent window of the detector.
The above embodiments are described in further detail to solve the technical problems, technical solutions and advantages of the present invention, and it should be understood that the above embodiments are only examples of the present invention and are not intended to limit the present invention, and any modifications, equivalent substitutions, improvements and the like made within the spirit and principle of the present invention should be included in the protection scope of the present invention.
Claims (9)
1. A high-flux screening method for rare earth nickelate material point defects is characterized by comprising the following steps:
step S1, constructing a supercell model of the rare earth nickelate, and converting the supercell model of the rare earth nickelate into three-dimensional atomic coordinate information;
step S2, carrying out structure optimization on the three-dimensional atomic coordinate information to obtain three-dimensional atomic coordinate information with a stable structure; static self-consistent calculation is carried out on the three-dimensional atomic coordinate information of the stable structure to obtain the energy of the rare earth nickelate intrinsic point defect structure; and screening the point defect position with the lowest energy as the structural position of the rare earth nickelate intrinsic point defect according to the energy.
2. The method for high throughput screening of point defects in rare earth nickelate materials of claim 1, wherein the rare earth element in said rare earth nickelate material comprises one of Pr, Nd, Sm, Gd, Dy, Ho, Er, Y, Lu.
3. The method for high throughput screening of point defects in rare earth nickelate materials of claim 2 wherein the location of point defects in said rare earth nickelate is set by said three dimensional atomic coordinate information.
4. The method for high throughput screening of rare earth nickelate material point defects of claim 3 wherein said point defects are of the type Re vacancies, Ni vacancies, O vacancies, Re interstitials, Ni interstitials, O interstitials and two cation-inversion defects of Re and Ni.
5. The high throughput screening method for rare earth nickelate material point defects according to claim 4, wherein in the step 2, the first principle calculation based on density functional is adopted to obtain the structural energy of the rare earth nickelate intrinsic point defects, and further obtain the defect performance.
6. The method for high throughput screening of point defects in rare earth nickelate materials according to claim 5 wherein in said first principles calculations, the interaction between the valence and real electrons of an ion is described using the patch-plus-plane wave method, said density functional uses the generalized gradient approximation method, the plane wave cut-off energy is 520eV, and the energy convergence criterion for the ion step is 520eV
7. The method for high throughput screening of rare earth nickelate material point defects according to claim 1 or 6 wherein in step 1, the rare earth nickelate point defect model is configured to be antiferromagnetic.
8. The method for high throughput screening of rare earth nickelate material point defects according to claim 1 or 6 wherein in the structural optimization in step S2, the inverse spatial high symmetry point is generated by the Monkhorst-Pack method, and the inverse spatial high symmetry point is set to 3 x 6 x 2.
9. The method for high throughput screening of point defects in rare earth nickelate materials according to claim 1 or 6, wherein the rare earth nickelate supercellular model is constructed by crystal structure visualization software in step S1.
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| CN113744818A (en) * | 2021-09-03 | 2021-12-03 | 上海大学 | Method for predicting defects of ternary rare earth oxide composite points |
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