A comprehensive first-principles computational study on the physical properties of lutetium aluminum perovskite LuAlO3

Al‐Qaisi, Samah; Ahmed, Rashid; Haq, Bakhtiar Ul; P., D.; Tahir, Sohail Afzal

doi:10.1016/j.matchemphys.2020.123148

Cited by 35 publications

(10 citation statements)

References 56 publications

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“…Reflectivity, R(ω) defines the quantity of light energy which reflects from the material surface 75 . Figure 6E displays the reflectivity data as a function of light frequency/energy.…”

Section: Resultsmentioning

confidence: 99%

“…From the plots, we see that the Reflectivity, R(ω) defines the quantity of light energy which reflects from the material surface. 75 Figure 6E displays the reflectivity data as a function of light frequency/energy. From the plots, we see that the static values of the reflectivity, that is, R(0) are 0.09 and 0.06 for Rb 2 SeCl 6 and Rb 2 TiCl 6 , respectively, showing that the reflectivity values are larger where the ε 1 (ω) value are the lower one.…”

Section: Optical Propertiesmentioning

confidence: 99%

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A theoretical investigation of the lead‐free double perovskites halides Rb₂XCl₆ (X = Se, Ti) for optoelectronic and thermoelectric applications

Al‐Qaisi

Mebed

Mushtaq³

et al. 2023

J Comput Chem

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In this study, structural, electronic, optical, thermoelectric, and thermodynamics properties of vacancy‐ordered double perovskites Rb2XCl6 (X = Se, Ti) were explored theoretically. The results revealed that Rb2SeCl6 and Rb2TiCl6 are indirect band gap (Eg) semiconductors with Eg values of 2.95 eV, and 2.84 eV respectively. The calculated properties (phonons, elastic constant, Poisson's ratio, and Pugh's ratio) revealed that both materials are dynamically and chemically stable and can exhibit brittle (Rb2SeCl6) and ductile (Rb2TiCl6) nature. From the analysis of optical parameters, it was noticed that the refractive index of the materials has a value of 1.5–2.0 where light absorption was found from the visible to the ultraviolet region. The thermoelectric properties determined by using the BoltzTrap code demonstrated that at room temperature, the Figure of merit (ZT) was found to be 0.74 and 0.76 for Rb2SeCl6 and Rb2TiCl6, respectively. Despite a moderate value of ZT in such materials, further studies might explore effective methods for tuning the electronic band gap and improving the thermoelectric response of the material for practical energy production applications.

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“…Reflectivity, R(ω) defines the quantity of light energy which reflects from the material surface 75 . Figure 6E displays the reflectivity data as a function of light frequency/energy.…”

Section: Resultsmentioning

confidence: 99%

Section: Optical Propertiesmentioning

confidence: 99%

A theoretical investigation of the lead‐free double perovskites halides Rb₂XCl₆ (X = Se, Ti) for optoelectronic and thermoelectric applications

Al‐Qaisi

Mebed

Mushtaq³

et al. 2023

J Comput Chem

Self Cite

View full text Add to dashboard Cite

show abstract

“…This method is taught to be excellent in term of calculation of structural, electronic, and optical properties. 19,20 Also maximum number of exchange correlation potential has been added to this method were integrated in Wien2k code. Within these potentials, we have applied Wu-Cohen 21 and Engle-Vosko 22 modified generalized gradient approximation (WC-GGA and EV-GGA) for the calculations of the article.…”

Section: Methods Of Calculationsmentioning

confidence: 99%

“…Full potential linearized augmented plane wave method written in FORTRAN language in Wien2k computational code 18 was utilized in present study. This method is taught to be excellent in term of calculation of structural, electronic, and optical properties 19,20 . Also maximum number of exchange correlation potential has been added to this method were integrated in Wien2k code.…”

Section: Methods Of Calculationsmentioning

confidence: 99%

Optoelectronic and transport properties of Rb/ Cs ₂ TeI ₆ defective perovskites for green energy applications

Ali¹,

Reshak

Murtaza

et al. 2021

Int J Energy Res

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Lead content in perovskite solar cells and other applications is toxic for human health and environment. Therefore, the search alternate materials are required of present era. In this article, we presented physical properties of Rb/Cs 2 TeI 6 defective perovskites for possible solar cell and thermoelectric applications. These compounds were found to be stable in perovskite structure. The band gaps were calculated in close contact to experiments. The optical properties were computed in term of dielectric function, refractive index and optical conductivity. These properties explored suitability of Rb/Cs 2 TeI 6 perovskites for solar cell applications. Also, the high figure of merit (0.687 for Rb 2 TeI 6 and 0.682 for Cs 2 TeI 6 at 1000 K) confirmed position of these compounds in family of efficient thermoelectric materials.

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“…The optical features of the material are revealed bydielectric function and electronic band structure as both are related with one another. The material collaboration to the incident energy is studied by complicated dielectric function, exemplified as ɛ (ω) = ɛ 1 (ω)+iɛ 2 (ω) [25,26].The dielectric function contains real and imaginary parts represented by ɛ 1 (ω) and iɛ 2 (ω), respectively. The absorption of energy capability of material is exhibited by dielectric function's imaginary part.…”

Section: 2optical Propertiesmentioning

confidence: 99%

Half metallic ferromagnetism and optoelectronic characteristics of V doped BaTiO3compound: a DFT study

Sohail¹,

Aldaghfag²,

Butt³

et al. 2021

JOR

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The effect of vanadium (V) doping with various concentrations (x= 12.50%, 25%, 50%, 75%) on the physical properties ofBaTiO3perovskite is examined using the spin polarized theory.The electronic band structure (BS) for both states reveal that all Ba0.875V0.125TiO3, Ba0.75V0.25TiO3,Ba0.5V0.5TiO3 and Ba0.25V0.75TiO3 compounds are half-metallic ferromagnetic (HMF) materials. The results showed that V play a significant role in the HMF behavior ofBa1-xVxTiO3compound. In addition, the magnetic characteristics confirm the integer values of magnetic moment of all mentioned compounds. In optical properties, reflectivity R (ω), optical absorption α (ω), dielectric function ɛ (ω), extinction coefficient k (ω), and refractive index n (ω) are also calculated. The complete set of optical parameters suggests the use of mentioned material in the visible-ultra violet optoelectronics devices. Based on the half metallic (HM) results of V doped BaTiO3 is capable for spintronics applications.

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A comprehensive first-principles computational study on the physical properties of lutetium aluminum perovskite LuAlO3

Cited by 35 publications

References 56 publications

A theoretical investigation of the lead‐free double perovskites halides Rb₂XCl₆ (X = Se, Ti) for optoelectronic and thermoelectric applications

A theoretical investigation of the lead‐free double perovskites halides Rb₂XCl₆ (X = Se, Ti) for optoelectronic and thermoelectric applications

Optoelectronic and transport properties of Rb/ Cs ₂ TeI ₆ defective perovskites for green energy applications

Half metallic ferromagnetism and optoelectronic characteristics of V doped BaTiO3compound: a DFT study

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A comprehensive first-principles computational study on the physical properties of lutetium aluminum perovskite LuAlO3

Cited by 35 publications

References 56 publications

A theoretical investigation of the lead‐free double perovskites halides Rb2XCl6 (X = Se, Ti) for optoelectronic and thermoelectric applications

A theoretical investigation of the lead‐free double perovskites halides Rb2XCl6 (X = Se, Ti) for optoelectronic and thermoelectric applications

Optoelectronic and transport properties of Rb/ Cs 2 TeI 6 defective perovskites for green energy applications

Half metallic ferromagnetism and optoelectronic characteristics of V doped BaTiO3compound: a DFT study

Contact Info

Product

Resources

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A theoretical investigation of the lead‐free double perovskites halides Rb₂XCl₆ (X = Se, Ti) for optoelectronic and thermoelectric applications

A theoretical investigation of the lead‐free double perovskites halides Rb₂XCl₆ (X = Se, Ti) for optoelectronic and thermoelectric applications

Optoelectronic and transport properties of Rb/ Cs ₂ TeI ₆ defective perovskites for green energy applications