Mechanical properties of β-MnO2 by DFT


  • María Alejandra Gómez Murillo Tecnológico Nacional de México/IT de Tijuana/ Tecnológico de Tijuana
  • Balter Trujillo Navarrete Tecnológico Nacional de México/IT de Tijuana/ Tecnológico de Tijuana



DFT, CASTEP, MnO2, Mechanical properties, Elastic constants


Beta manganese oxide nanorods (β-MnO2) were synthesized by the hydrothermal method. Scanning electron microscopy (SEM) and X-ray diffraction (XRD) confirmed the shape and crystalline phase, respectively. The theoretical mechanical properties were calculated by the density functional theory (DFT) using the CASTEP program. The optimization geometry of the unit cell was done, determining the elastic constants Cij, calculating the values of Young's modulus and shear, and the Poisson's ratio, among others. The results were compared with the values reported in the literature, finding a significant similarity among the parameters analyzed. The Cij relations indicated the acceptance of the Born criterion's, confirming the stability of the crystal structure of β-MnO2. The constant C44 and the volume and shear modulus showed large values, indicating a material with considerable hardness. This behavior was confirmed with the value obtained from the ratio of the volume modulus between the shear modulus by the Hill approximation. The understanding of the properties calculated in this study using CASTEP will allow obtaining additional parameters of optical and thermodynamic properties, among others, as well as the development of models and simulations that allow understanding and applying the acquired knowledge to real applications (experimental), e.g., in the removal of contaminants.


Download data is not yet available.


Metrics Loading ...


H. Wang et al., "Release of deposited MnO2 nanoparticles from aqueous surfaces," J. Environ. Sci., vol. 90, no. December, pp. 234-243, Apr. 2020. DOI:

M. V. Curia, "Manganeso. Generalidades," in Estudio fisicoquímico y catalítico del sistema Mn-O-V, 2010, p. 209.

Z. Yang, C. Zhou, W. Zhang, H. Li, and M. Chen, "β-MnO2 nanorods: A new and efficient catalyst for isoamyl acetate synthesis," Colloids Surfaces A Physicochem. Eng. Asp., vol. 356, no. 1-3, pp. 134-139, Mar. 2010. DOI:

S. Kim, H. Yoon, D. Shin, J. Lee, and J. Yoon, "Electrochemical selective ion separation in capacitive deionization with sodium manganese oxide," J. Colloid Interface Sci., vol. 506, pp. 644-648, Nov. 2017. DOI:

B. Lan et al., "Multifunctional free-standing membrane from the self-assembly of ultralong MnO2 nanowires," ACS Appl. Mater. Interfaces, vol. 5, no. 15, pp. 7458-7464, 2013. DOI:

M. S. Selim, Z. Hao, Y. Jiang, M. Yi, and Y. Zhang, "Controlled-synthesis of β-MnO2 nanorods through a γ-manganite precursor route," Mater. Chem. Phys., vol. 235, no. June, p. 121733, Sep. 2019. DOI:

Y. Kumar, S. Chopra, A. Gupta, Y. Kumar, S. J. Uke, and S. P. Mardikar, "Low temperature synthesis of MnO2 nanostructures for supercapacitor application," Mater. Sci. Energy Technol., vol. 3, pp. 566-574, 2020. DOI:

S. Balamurugan, A. Rajalakshmi, and D. Balamurugan, "Acetaldehyde sensing property of spray deposited β-MnO2 thin films," J. Alloys Compd., vol. 650, pp. 863-870, Nov. 2015. DOI:

D. S. Sholl and J. A. Steckel, "What is Density Functional Theory?," in Density Functional Theory, 2009, pp. 1-33. DOI:

V. Milman et al., "Electron and vibrational spectroscopies using DFT, plane waves and pseudopotentials: CASTEP implementation," J. Mol. Struct. THEOCHEM, vol. 954, no. 1-3, pp. 22-35, Aug. 2010. DOI:

S. J. Clark et al., "First principles methods using CASTEP," Zeitschrift für Krist. - Cryst. Mater., vol. 220, no. 5/6, pp. 567-570, Jan. 2005 DOI:

L. B. Shi, C. Y. Xu, and H. K. Yuan, "A CASTEP study on magnetic properties of C-doped ZnO crystal," Phys. B Condens. Matter, vol. 406, no. 17, pp. 3187-3191, Sep. 2011. DOI:

M. Rizwan, Hajra, I. Zeba, M. Shakil, S. S. A. Gillani, and Z. Usman, "Electronic, structural and optical properties of BaTiO3 doped with lanthanum (La): Insight from DFT calculation," Optik (Stuttg)., vol. 211, no. February, p. 164611, Jun. 2020. DOI:

M. Musil, B. Choi, and A. Tsutsumi, "Morphology and Electrochemical Properties of α-, β-, γ-, and δ-MnO 2 Synthesized by Redox Method," J. Electrochem. Soc., vol. 162, no. 10, pp. A2058-A2065, 2015. DOI:

D. Gangwar and C. Rath, "Structural, optical and magnetic properties of α- and β-MnO2 nanorods," Appl. Surf. Sci., vol. 557, no. March, p. 149693, Aug. 2021. DOI:

M. Studio, "Modules Tutorials Materials Studio 2017," Tutorial. 2016.

S. Ma, X. Ye, X. Jiang, W. Cen, W. Jiang, and H. Wang, "First principles calculation of mechanical, dynamical and thermodynamic properties of MnO2 with four crystal phases," J. Alloys Compd., vol. 852, p. 157007, Jan. 2021. DOI:

T. C. Linares Fuentes, C. J. A. Garrido Schaeffer, W. More, N. F. Cornejo, A. Tamayo, and J. Rubio, "Teoría del Funcional de la Densidad en cristales de silicato de potasio. Aplicación al cálculo de propiedades mecánicas y microdureza Vickers en vidrios," Boletín la Soc. Española Cerámica y Vidr., pp. 1-14, Aug. 2020. DOI:

M. I. Kholil and M. T. H. Bhuiyan, "A theoretical (DFT) study of structural, mechanical and thermodynamic properties of manganese arsenides CsMn4As3 and RbMn4As3," Comput. Condens. Matter, vol. 26, p. e00526, Mar. 2021. DOI:

M. Chepkoech, D. P. Joubert, and G. O. Amolo, "First principles calculations of the thermoelectric properties of α-MnO2 and β-MnO2," Eur. Phys. J. B, vol. 91, no. 12, p. 301, Dec. 2018. DOI:

D. A. J. Montero, "Estudio mecano-cuántico de materiales desde primeros principios: propiedades elásticas y estabilidad del EuVO 4," Universidad de La Laguna, 2014.

E. Scholtzová and D. Tunega, "Prediction of mechanical properties of grafted kaolinite - A DFT study," Appl. Clay Sci., vol. 193, no. May, p. 105692, Aug. 2020, DOI:

H. Joshi, T. V. Vu, N. N. Hieu, R. Khenata, and D. P. Rai, "Mechanical and thermodynamical properties of Fe2CoAl a full-Heusler alloy under hydrostatic pressure: A DFT study," Mater. Chem. Phys., vol. 270, no. March, p. 124792, Sep. 2021. DOI:

A. Benamrani, S. Daoud, M. M. Abdus Salam, and H. Rekab-Djabri, "Structural, elastic and thermodynamic properties of YRh: DFT study," Mater. Today Commun., vol. 28, p. 102529, Sep. 2021. DOI:

C. M. Ruiz and J. M. Osorio-Gillén, "Estudio teórico de las propiedades elásticas de los minerales Cu3TMSe4 (TM = V, Nb, Ta) por medio de cálculos atomísticos de primeros principios," Ing. y Cienc. - ing.cienc., vol. 7, no. 13, pp. 131-150, 2011, [Online]. Available:

R. Gaillac, P. Pullumbi, and F.-X. Coudert, "ELATE: an open-source online application for analysis and visualization of elastic tensors," J. Phys. Condens. Matter, vol. 28, no. 27, p. 275201, Jul. 2016. DOI:

Unit cell β-MnO2



How to Cite

Gómez Murillo, M. A., & Trujillo Navarrete, B. (2021). Mechanical properties of β-MnO2 by DFT. REVISTA DE CIENCIAS TECNOLÓGICAS (RECIT), 4(3), 224–233.



Research articles


Most read articles by the same author(s)