Hybrid CMSP Seminar (Atomistic Simulation Webinar Series): Friday, 17 December 2021 at 2:00pm

[CMSP Seminars Secretariat]

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Atomistic Simulation Webinar Series
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HYBRID SEMINAR_

Zoom + lecture hall to be announced



** * * Friday, 17 December 2021 at 2 p.m.*** * **

Speaker: *Ruchika Mahajan* (Indian Institute of Technology Mandi, India)


Title: *******************Importance of intersite Hubbard interactions 
in β-MnO2: A first-principles DFT+U+V study *

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_Abstract_:

In this talk, I will present structural, electronic, and magnetic 
properties of pyrolusite (β- MnO_2 ) using conventional and extended 
Hubbard-corrected density-functional theory (DFT+U and DFT+U+V) using 
first principles. The onsite U and intersite V Hubbard parameters are 
computed using linear-response theory in the framework of density- 
functional perturbation theory ^[1][2] . In this study, we have shown 
that inclusion of the onsite U is crucial to describe the localized 
nature of the Mn(3d) states, whereas intersite V is key to capture 
accurately the strong hybridization between neighboring Mn(3d) and O(2p) 
states. In this framework, we stabilize the simplified collinear 
antiferromagnetic (AFM) ordering in β-MnO_2 (suggested by the 
Goodenough-Kanamori rule) ^[3] that is commonly used as an approximation 
to the experimentally observed noncollinear screw-type spiral magnetic 
ordering ^[4] . Finally, we will discuss the results of β-MnO_2 from 
Hubbard- corrected DFT using two kinds of Hubbard 
manifolds—non-orthogonalized and orthogonalized atomic orbitals for 
ferromagnetic and its other three collinear spin configurations ^[5] .

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^[1] I. Timrov, N. Marzari, and M. Cococcioni, Phys. Rev. B 98, 085127 
(2018)

^[2] I. Timrov, N. Marzari, and M. Cococcioni, Phys. Rev. B 103, 045141 
(2021)

^[3] Phys.Chem.Chem.Phys., 2016, 18, 13294

^[4] A. Yoshimori, J. Phys. Soc. Japan 14, 807 (1959)

^[5] Ruchika Mahajan, Iurii Timrov, Nicola Marzari, and Arti Kashyap, 
Phys. Rev. Materials 5, 104402 (2021)




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CMSP Seminars support:OnlineCMSP at ictp.it  

CMSP, Condensed Matter & Statistical Physics Section
http://www.ictp.it/research/cmsp.aspx

The Abdus Salam International Centre for Theoretical Physics
https://www.ictp.it/

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