Influence of exchange-correlation functional on the structural and electronic properties of periodic structures with transition metal atoms
https://doi.org/10.35596/1729-7648-2021-19-8-87-91
Аннотация
The influence of the exchange-correlation functional on the crystal fundamental property calculation is shown. CrGeTe3, compound with transition metals, was used for the simulation of structural and electronic properties. The calculations were carried out using such functional classes as LDA and GGA. It has been shown that LDA exhibits 0.4 % and 5.2 % overestimations of the lattice constants for a and c, respectively. GGA (OR) overestimates a by 0.58 % and underestimates c by 4 %. The influence of the Hubbard correction on the band gap was also investigated. If Ueff is applied to the d-electrons, then the band gap will decrease. This is due to the hybridization of the p-electrons of the chalcogen and the d-electrons of the transition metal. Thus, GGA demonstrates better agreement with the experiment. The convergence of the calculation of the total energy with a change in the k-points and the cutoff energy were also investigated.
Список литературы
1. Perdew J.P., Wang Y. Accurate and simple analytic representation of the electron-gas correlation energy. Phys. Rev. B, 1992;45:13244.
2. Perdew J.P., Ruzsinszky A., Csonka G.I., Vydrov O.A., Scuseria G.E., Constantin L.A., Zhou X., Burke K. Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces. Phys. Rev. Lett. 2008;100:136406.
3. Klimeš J., Bowler D.R., Michaelides A. Chemical accuracy for the van der Waals density functional. J. Phys.: Cond. Matt. 2010;22:022201.
4. Liu Yu, Petrovic C. Critical behavior of quasi-two-dimensional semiconducting ferromagnet CrGeTe3, Phys. Rev. B. 2017;96:054406.
5. Carteaux V., Ouvrard G., Grenier J.C., Laligant Y. Magnetic structure of the new layered ferromagnetic chromium hexatellurosilicate Cr2Si2Te6. J. Magn. Magn. Mater. 1991;94:127-133.
6. Tolba S.A., Gameel K.M., Ali B.A., Almossalami H.A., Allam N.K. The DFT+ U: Approaches, accuracy, and applications. Density Functional Calculations-Recent Progresses of Theory and Application. 2018:3-30.
7. Borlido P., Schmidt J., Huran A.W. Exchange-correlation functionals for band gaps of solids: benchmark, reparametrization and machine learning. npj Comput. Mater. 2020;6:96.
8. Giannozzi P., Baroni S., Bonini N., Calandra M., Car R., Cavazzoni C. and Wentzcovitch R.M. Quantum espresso: а modular and open-source software project for quantum simulations of materials. J. Phys. Condens. Matter. 2009;39:395502.
9. Cococcioni M., de Gironcoli S. A linear response approach to the calculation of the effective interaction parameters in the LDA+U method. Physical Review B. 2004;71:035105.
10. Himmetoglu B., Floris A., De Gironcoli S., Cococcioni M. Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems. Int. J. Quant. Chem. 2014:14-49.
11. Cococcioni M. The LDA+ U approach: a simple Hubbard correction for correlated ground states. Correlated Electrons: From Models to Materials Modeling and Simulation 2. 2012.
12. Li Y.F., Wang W., Guo W., Gu C. Y., Sun H. Y., He L., Zhou J.,Gu Z.B., Nie Y.F., Pan X., Q.Li Y.F. Electronic structure of ferromagnetic semiconductor CrGeTe3 by angle-resolved photoemission spectroscopy. Physical Review B 98. 2018;12:125127.
13. Guido M., Calandra M., Polini M. Electronic structure and magnetic properties of few-layer Cr2Ge2Te6: the key role of nonlocal electron–electron interaction effects. 2D Materials 6. 2019;4:045042.
14. Boukhvalov D.W., Solovyev I.V. Defects of the crystal structure and Jahn-Teller distortion in BiMnO 3. Physical Review B 82. 2010;24:245101.
15. Pickett Warren E. Pseudopotential methods in condensed matter applications. Computer Physics Reports 9. 1989;3:115-197.
Рецензия
Для цитирования:
Baranava M.S. Influence of exchange-correlation functional on the structural and electronic properties of periodic structures with transition metal atoms. Доклады БГУИР. 2021;19(8):87-91. https://doi.org/10.35596/1729-7648-2021-19-8-87-91
For citation:
Baranava M.S. Influence of exchange-correlation functional on the structural and electronic properties of periodic structures with transition metal atoms. Doklady BGUIR. 2021;19(8):87-91. https://doi.org/10.35596/1729-7648-2021-19-8-87-91
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