Room-temperature ferromagnetism and optical properties in Mg-doped TiO2: A density functional theory investigation

In recent years, much effort has been devoted to replace the most commonly used piezoelectric ceramic lead zirconate titanate Pb[ZrxTi1−x]O3 (PZT) with a suitable lead-free alternative for memory or piezoelectric applications. One possible alternative to PZT is sodium niobate as it exhibits electrical and mechanical properties that make it an interesting material for technological applications. The high-temperature simple cubic perovskite structure undergoes a series of structural phase transitions with decreasing temperature. However, particularly the phases at room temperature and below are not yet fully characterised and understood. Here, we perform density functional theory calculations for the possible phases at room temperature and below and report on the structural, electronic, and optical properties of the different phases in comparison to experimental findings.

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Oxygen vacancies driven size-dependent d0 room temperature ferromagnetism in well-dispersed dopant-free ZnO nanoparticles and density functional theory calculation

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2017.12.344 ◽

2018 ◽

Vol 739 ◽

pp. 1080-1088 ◽

Cited By ~ 21

Author(s):

Yong Sun ◽

Yan Zong ◽

Juan Feng ◽

Xinghua Li ◽

Fanfan Yan ◽

...

Keyword(s):

Density Functional Theory ◽

Zno Nanoparticles ◽

Density Functional ◽

Room Temperature ◽

Oxygen Vacancies ◽

Room Temperature Ferromagnetism ◽

Density Functional Theory Calculation ◽

Functional Theory ◽

Size Dependent ◽

Theory Calculation

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Nitrogen-induced ferromagnetism in BaO

RSC Advances ◽

10.1039/c5ra03573b ◽

2015 ◽

Vol 5 (42) ◽

pp. 33674-33680 ◽

Cited By ~ 8

Author(s):

Gul Rahman

Keyword(s):

Density Functional Theory ◽

Spin Density ◽

Density Functional ◽

Room Temperature ◽

Room Temperature Ferromagnetism ◽

Local Spin Density Approximation ◽

Density Approximation ◽

Functional Theory ◽

Local Spin

Density functional theory with local spin density approximation has been used to propose possible room temperature ferromagnetism in N-doped NaCl-type BaO.

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DENSITY FUNCTIONAL THEORY STUDY OF THE ELECTRONIC AND OPTICAL PROPERTIES OF PURE AND MAGNESIUM DOPED Β-TRICALCIUM PHOSPHATE COMPOUND

Jurnal Teknologi ◽

10.11113/jt.v78.7487 ◽

2016 ◽

Vol 78 (3) ◽

Cited By ~ 1

Author(s):

A. M. A. Bakheet ◽

M. A. Saeed ◽

Riadh Sahnoun ◽

A. R. M. Isa ◽

Lawal Mohammed ◽

...

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Density Functional ◽

Medical Science ◽

Chemical Compositions ◽

Full Potential ◽

Functional Theory ◽

Electronic And Optical Properties ◽

Natural Teeth ◽

Mg Doped

β-Tri-calcium phosphate material (β-TCP), have attract a wide interest in the material science and medical science applications, due to its excellent biocompatibility and its identical chemical compositions to the natural teeth and bones. For that reason, (β-TCP) compound is widely used as biocompatible ceramics in medical and dental science applications. However, research shows that, pure β-TCP material has lower ability to stimulate the growth of natural bone and teeth as needed. Therefore, in order to address this deficiency magnesium impurity is used to replace calcium in the matrix of pure β-TCP to enhance its electronic and optical properties which are not present in the pure one. Thereby, its biological performance becomes improved. By changing the chemical composition of β-TCP to be similar to the mineral compositions of the natural teeth and bones. This will give more insight in fabrication of biomaterial devices for replacing, repairing and rebuilding the broken or damaged human teeth and bones. Here, we present the study of compound β-TCP using density functional theory (DFT). For the calculations, we used full potential linear augmented plane wave method (FPL-APW), along with generalized gradient approximations (GGA) potential. The band gap values of 5.2 eV and 3.4 eV are obtained for the pure and Mg-doped β-TCP, respectively. These results are in good agreement with the experimental values. Our results show peaks which correspond to the refractive index, complex dielectric function, optical conductivity, optical reflectivity, extinction coefficient, absorption efficient, and electron energy loss. These peaks are shifted towards the higher energy values for the pure and Mg-doped β-TCP material. The obtained results have more significance for increasing the quality of electronic and optical properties of this material and offer more evidences to synthesize enhanced β-TCP material for dental and medical applications.

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C–doped TiO2(B): A density functional theory characterization

Applied Surface Science ◽

10.1016/j.apsusc.2021.149479 ◽

2021 ◽

Vol 551 ◽

pp. 149479

Author(s):

Herman Heffner ◽

Ricardo Faccio ◽

Ignacio López–Corral

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Doped Tio2

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Influence on structural, electronic and optical properties of Fe doped ZnS quantum dot: A density functional theory based study

International Journal of Quantum Chemistry ◽

10.1002/qua.26786 ◽

2021 ◽

Author(s):

Md. Abdul Momin ◽

Md. Aminul Islam ◽

Abhijit Majumdar

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Quantum Dot ◽

Density Functional ◽

Functional Theory ◽

Electronic And Optical Properties

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Tuning the optoelectronic properties of hematite with rhodium doping for photoelectrochemical water splitting using density functional theory approach

Scientific Reports ◽

10.1038/s41598-020-78824-y ◽

2021 ◽

Vol 11 (1) ◽

Author(s):

Abdur Rauf ◽

Muhammad Adil ◽

Shabeer Ahmad Mian ◽

Gul Rahman ◽

Ejaz Ahmed ◽

...

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Optical Absorption ◽

Water Splitting ◽

Density Functional ◽

Formation Energy ◽

Visible Region ◽

Photoelectrochemical Water Splitting ◽

Theory Approach ◽

Functional Theory

AbstractHematite (Fe2O3) is one of the best candidates for photoelectrochemical water splitting due to its abundance and suitable bandgap. However, its efficiency is mostly impeded due to the intrinsically low conductivity and poor light absorption. In this study, we targeted this intrinsic behavior to investigate the thermodynamic stability, photoconductivity and optical properties of rhodium doped hematite using density functional theory. The calculated formation energy of pristine and rhodium doped hematite was − 4.47 eV and − 5.34 eV respectively, suggesting that the doped material is thermodynamically more stable. The DFT results established that the bandgap of doped hematite narrowed down to the lower edge (1.61 eV) in the visible region which enhanced the optical absorption and photoconductivity of the material. Moreover, doped hematite has the ability to absorb a broad spectrum (250–800) nm. The enhanced optical absorption boosted the photocurrent and incident photon to current efficiency. The calculated results also showed that the incorporation of rhodium in hematite induced a redshift in optical properties.

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