Modulated Optoelectronic and Magnetic Properties of Mn-Doped SrTiO3: A Density Functional Theory Insight

Muhammad Saeed; Shatha A. Aldaghfag; Muhammad Mohsin Hameed; Sanam Saleem; Muhammad Yaseen; Nasarullah

doi:10.1002/pssb.202300260

Modulated Optoelectronic and Magnetic Properties of Mn-Doped SrTiO₃: A Density Functional Theory Insight

Muhammad Saeed
, Shatha A. Aldaghfag^*
, Muhammad Mohsin Hameed
, Sanam Saleem
, Muhammad Yaseen
, Nasarullah

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

Abstract

Herein, the substitution of Mn in SrTiO₃ is presented as an effective approach to develop functional ferromagnets with spin-polarized semiconductive band dispersions. The task is performed with the full-potential linearized augmented planewave (FP-LAPW) approach based on density functional theory (DFT) as coded in WIEN2k. Exchange and correlation effects are taken into account using generalized gradient approximation (GGA). The strong hybridization between O-2p and Mn-3d is accountable for the origin of the semiconductive ferromagnetic ground state in Sr_1−xMn_xTiO₃ (x = 12.5%, 25%, 50%, and 75%). Increase in Mn content in SrTiO₃ crystal causes a significant increase in total magnetic moment values. The optical behavior is investigated by computing refractive index, optical conductivity, dielectric constant, absorption coefficient, and reflectivity within 0–10 eV energy range. Mn-doped SrTiO₃ shows maximum absorption in the ultraviolet region. The computed physical characteristics suggest a potential usage of Sr_1−xMn_xTiO₃ in optoelectronic and magnetic devices.

Original language	English
Article number	2300260
Journal	Physica Status Solidi (B) Basic Research
Volume	260
Issue number	12
DOIs	https://doi.org/10.1002/pssb.202300260
State	Published - Dec 2023
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2023 Wiley-VCH GmbH.

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 7 Affordable and Clean Energy

Keywords

magnetic properties
optical features
perovskite oxides
semiconductors
spintronics

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

Access to Document

10.1002/pssb.202300260

Cite this

@article{52d83e0a56ac43998972e21747649ee2,

title = "Modulated Optoelectronic and Magnetic Properties of Mn-Doped SrTiO3: A Density Functional Theory Insight",

abstract = "Herein, the substitution of Mn in SrTiO3 is presented as an effective approach to develop functional ferromagnets with spin-polarized semiconductive band dispersions. The task is performed with the full-potential linearized augmented planewave (FP-LAPW) approach based on density functional theory (DFT) as coded in WIEN2k. Exchange and correlation effects are taken into account using generalized gradient approximation (GGA). The strong hybridization between O-2p and Mn-3d is accountable for the origin of the semiconductive ferromagnetic ground state in Sr1−xMnxTiO3 (x = 12.5\%, 25\%, 50\%, and 75\%). Increase in Mn content in SrTiO3 crystal causes a significant increase in total magnetic moment values. The optical behavior is investigated by computing refractive index, optical conductivity, dielectric constant, absorption coefficient, and reflectivity within 0–10 eV energy range. Mn-doped SrTiO3 shows maximum absorption in the ultraviolet region. The computed physical characteristics suggest a potential usage of Sr1−xMnxTiO3 in optoelectronic and magnetic devices.",

keywords = "magnetic properties, optical features, perovskite oxides, semiconductors, spintronics",

author = "Muhammad Saeed and Aldaghfag, \{Shatha A.\} and Hameed, \{Muhammad Mohsin\} and Sanam Saleem and Muhammad Yaseen and Nasarullah",

note = "Publisher Copyright: {\textcopyright} 2023 Wiley-VCH GmbH.",

year = "2023",

month = dec,

doi = "10.1002/pssb.202300260",

language = "English",

volume = "260",

journal = "Physica Status Solidi (B) Basic Research",

issn = "0370-1972",

publisher = "John Wiley and Sons Inc.",

number = "12",

}

TY - JOUR

T1 - Modulated Optoelectronic and Magnetic Properties of Mn-Doped SrTiO3

T2 - A Density Functional Theory Insight

AU - Saeed, Muhammad

AU - Aldaghfag, Shatha A.

AU - Hameed, Muhammad Mohsin

AU - Saleem, Sanam

AU - Yaseen, Muhammad

AU - Nasarullah,

PY - 2023/12

Y1 - 2023/12

N2 - Herein, the substitution of Mn in SrTiO3 is presented as an effective approach to develop functional ferromagnets with spin-polarized semiconductive band dispersions. The task is performed with the full-potential linearized augmented planewave (FP-LAPW) approach based on density functional theory (DFT) as coded in WIEN2k. Exchange and correlation effects are taken into account using generalized gradient approximation (GGA). The strong hybridization between O-2p and Mn-3d is accountable for the origin of the semiconductive ferromagnetic ground state in Sr1−xMnxTiO3 (x = 12.5%, 25%, 50%, and 75%). Increase in Mn content in SrTiO3 crystal causes a significant increase in total magnetic moment values. The optical behavior is investigated by computing refractive index, optical conductivity, dielectric constant, absorption coefficient, and reflectivity within 0–10 eV energy range. Mn-doped SrTiO3 shows maximum absorption in the ultraviolet region. The computed physical characteristics suggest a potential usage of Sr1−xMnxTiO3 in optoelectronic and magnetic devices.

AB - Herein, the substitution of Mn in SrTiO3 is presented as an effective approach to develop functional ferromagnets with spin-polarized semiconductive band dispersions. The task is performed with the full-potential linearized augmented planewave (FP-LAPW) approach based on density functional theory (DFT) as coded in WIEN2k. Exchange and correlation effects are taken into account using generalized gradient approximation (GGA). The strong hybridization between O-2p and Mn-3d is accountable for the origin of the semiconductive ferromagnetic ground state in Sr1−xMnxTiO3 (x = 12.5%, 25%, 50%, and 75%). Increase in Mn content in SrTiO3 crystal causes a significant increase in total magnetic moment values. The optical behavior is investigated by computing refractive index, optical conductivity, dielectric constant, absorption coefficient, and reflectivity within 0–10 eV energy range. Mn-doped SrTiO3 shows maximum absorption in the ultraviolet region. The computed physical characteristics suggest a potential usage of Sr1−xMnxTiO3 in optoelectronic and magnetic devices.

KW - magnetic properties

KW - optical features

KW - perovskite oxides

KW - semiconductors

KW - spintronics

UR - https://www.scopus.com/pages/publications/85173763096

U2 - 10.1002/pssb.202300260

DO - 10.1002/pssb.202300260

M3 - Article

AN - SCOPUS:85173763096

SN - 0370-1972

VL - 260

JO - Physica Status Solidi (B) Basic Research

JF - Physica Status Solidi (B) Basic Research

IS - 12

M1 - 2300260

ER -