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Importance of one-parameter hybrid exchange-correlation functionals in band gaps of transition metal and metalloid oxides

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Abstract

In this work, the effect of the exact exchange in hybrid functionals based on one parameter is explored over the electronic structure of \(\hbox {Ti}_2\hbox {O}_3\), \(\hbox {V}_2\hbox {O}_3\), \(\hbox {Cr}_2\hbox {O}_3\), \(\hbox {Fe}_2\hbox {O}_3\), \(\hbox {MnO}, \hbox {SiO}_2\), \(\hbox {GeO}_2\), and \(\hbox {SnO}_2\), such that oxides with different nature are included in this data set. Structural parameters and magnetic states of these oxides are reproduced according to experimental information, which are discussed in the context of the exact exchange inclusion. Several exchange-correlation functionals are considered to reach this goal, two of them, HSE06 and B1WC, which were designed ad hoc to study metal oxides are contrasted with hybrid exchange-correlation functionals that contain a fraction (\(\alpha \)) of the exact exchange, like PBE0. Thus, in this work, hybrid functionals where \(\alpha \) is varied systematically provide a linear relationship between band gap and \(\alpha \), which gives one way to match the theoretical band gap with experimental information. If this optimum \(\alpha \) is used to predict cell parameters or bulk modulus, then the corresponding results are close to experimental data. For the systems considered in this work, all-electron calculations were performed using a periodic ab initio code, which uses Gaussian localized basis set functions for the expansion of Bloch orbitals by linear combinations of atomic orbitals.

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Acknowledgements

This article is dedicated to the memory of our friend Claudio M. Zicovich-Wilson, who opened a new perspective of the solid state chemistry in México. We really miss him for his compromise with the academy and with his friends. We thank the Laboratorio de Supercómputo y Visualización en Paralelo at the Universidad Autónoma Metropolitana-Iztapalapa for access to their computer facilities. We also thank CONACYT, México, for financial support throughout project 154784 and the Red Temática de Fisicoquímica Teórica. M. Rivera-Almazo thanks CONACYT for the scholarship 633579.

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Authors and Affiliations

  1. División de Ciencias Básicas e Ingeniería, Departamento de Ciencias Básicas, Universidad Autónoma Metropolitana-Azcapotzalco, Av. San Pablo Xalpa 180, Reynosa Tamaulipas, Azcapotzalco, C. P. 02200, Mexico City, Mexico

    Alejandra M. Navarrete-López

  2. División de Ciencias Básicas e Ingeniería, Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa, C. P. 09340, Mexico City, Mexico

    Marcos Rivera-Almazo, Jorge Garza & Rubicelia Vargas

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  1. Alejandra M. Navarrete-López
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  2. Marcos Rivera-Almazo
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  3. Jorge Garza
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  4. Rubicelia Vargas
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Correspondence to Rubicelia Vargas.

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Published as part of the special collection of articles “In Memoriam of Claudio Zicovich”.

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Navarrete-López, A.M., Rivera-Almazo, M., Garza, J. et al. Importance of one-parameter hybrid exchange-correlation functionals in band gaps of transition metal and metalloid oxides. Theor Chem Acc 137, 36 (2018). https://doi.org/10.1007/s00214-018-2222-3

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