Effect of hydrostatic pressure on electronic, elastic, and optical properties of hexagonal lanthanum oxide (La2O3): A first principles calculations

Mirza, Shafaat Hussain; Zulfiqar, Muhammad; Azam, Sikander

doi:10.1016/j.physb.2024.415686

Cited by 8 publications

(1 citation statement)

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“…These constants act as parameters that characterize how a material reacts to exterior forces, eventually determining its mechanical properties. By utilizing elastic constants, one can ascertain vital attributes such as structural integrity, and hardness, strength as well as the inter-atomic bonding within neighboring atomic planes [31]. This involves calculations involving Shear, Young's, and Bulk Modulus, as well as Poisson's ratio.…”

Section: Elastic and Mechanical Propertiesmentioning

confidence: 99%

First-principles quantum analysis of structural, optoelectronic, and thermophysical properties of Co/Ni doped ceria Ce_1−xTm_xO₂ (Tm=Co, Ni) for solar cell applications

Mirza,

Abbas,

Parveen

et al. 2024

Phys. Scr.

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The properties of CeO2 thin films, such as their memory store capabilities, visual transparency, chemical and thermal durability, adjustable energy band topologies, and high oxygen storage capacity have captured the attention of scientists. The energy band dispersions for Ce1-xTmxO2 (Tm= Co, Ni; x= 12.5%) are calculated to get insight into the characteristics of the materials under investigation. The anticipated energy bandgaps for Ce1-xCoxO2 and Ce1-xNixO2 are 2.6 and 2.7 eV, respectively, in the spin ↑ channel . However, both compounds show metallic character in in spin ↓ channel. The phenomena of photon absorption/dispersion by the host materials can be elucidated using dielectric function ε(ω) of Ce1-xTmxO2 (Tm= Co, Ni; x= 12.5%). Significant photon absorption can be noted in UV and IR regions for Ce1-xTmxO2 (Tm= Co, Ni; x= 12.5%) in spin ↑ and spin ↓ channels, respectively. Ce1-xTmxO2 (Tm= Co, Ni; x= 12.5%) exhibits a minimal photon reflection, approximately 15%. Ce1-xNixO2 shows excellent thermoelectric characteristics as its ZT value is high (1.8 at 1000K) compared to Ce1-xCoxO2. Based on their thermodynamic properties, Ce1-xTmxO2 (Tm= Co, Ni; x= 12.5%) are thermodynamically stable compounds.

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Section: Elastic and Mechanical Propertiesmentioning

confidence: 99%

First-principles quantum analysis of structural, optoelectronic, and thermophysical properties of Co/Ni doped ceria Ce_1−xTm_xO₂ (Tm=Co, Ni) for solar cell applications

Mirza,

Abbas,

Parveen

et al. 2024

Phys. Scr.

Self Cite

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Unlocking the Secrets of Thermodynamically Stable La2Sn2O7 Pyrochlore Oxide for Photovoltaic Applications by Studying its Physical Properties Under the Effect of Hydrostatic Pressure Variation: A First Principles Approach

Gul,

Mirza,

Samhi

et al. 2024

J Inorg Organomet Polym

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Exploring the low-index surfaces of D52-La2O3 from the first-principles calculations

Sun,

Wang

et al. 2024

Chemical Physics

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Effect of hydrostatic pressure on electronic, elastic, and optical properties of hexagonal lanthanum oxide (La2O3): A first principles calculations

Cited by 8 publications

References 50 publications

First-principles quantum analysis of structural, optoelectronic, and thermophysical properties of Co/Ni doped ceria Ce_1−xTm_xO₂ (Tm=Co, Ni) for solar cell applications

First-principles quantum analysis of structural, optoelectronic, and thermophysical properties of Co/Ni doped ceria Ce_1−xTm_xO₂ (Tm=Co, Ni) for solar cell applications

Unlocking the Secrets of Thermodynamically Stable La2Sn2O7 Pyrochlore Oxide for Photovoltaic Applications by Studying its Physical Properties Under the Effect of Hydrostatic Pressure Variation: A First Principles Approach

Exploring the low-index surfaces of D52-La2O3 from the first-principles calculations

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Effect of hydrostatic pressure on electronic, elastic, and optical properties of hexagonal lanthanum oxide (La2O3): A first principles calculations

Cited by 8 publications

References 50 publications

First-principles quantum analysis of structural, optoelectronic, and thermophysical properties of Co/Ni doped ceria Ce1−xTmxO2 (Tm=Co, Ni) for solar cell applications

First-principles quantum analysis of structural, optoelectronic, and thermophysical properties of Co/Ni doped ceria Ce1−xTmxO2 (Tm=Co, Ni) for solar cell applications

Unlocking the Secrets of Thermodynamically Stable La2Sn2O7 Pyrochlore Oxide for Photovoltaic Applications by Studying its Physical Properties Under the Effect of Hydrostatic Pressure Variation: A First Principles Approach

Exploring the low-index surfaces of D52-La2O3 from the first-principles calculations

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Product

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About

First-principles quantum analysis of structural, optoelectronic, and thermophysical properties of Co/Ni doped ceria Ce_1−xTm_xO₂ (Tm=Co, Ni) for solar cell applications

First-principles quantum analysis of structural, optoelectronic, and thermophysical properties of Co/Ni doped ceria Ce_1−xTm_xO₂ (Tm=Co, Ni) for solar cell applications