First-Principles Study of Antiferromagnetic Superexchange Interactions Between TiAl-VN Complexes in AlN

Azmat, Mian; Majid, Abdul; Haider, Sajjad; Khan, Shaukat

doi:10.1007/s10948-021-06130-3

Cited by 4 publications

(1 citation statement)

References 33 publications

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“…All density functional theory (DFT) calculations were performed in the Vienna Ab Initio Simulation Package (VASP) to explore the structural, electronic, and optical properties of pristine and Sm-doped VO 2 . The all-electron projector augmented wave (PAW) was employed for core electrons, and generalized gradient approximation (GGA) with the Perdew–Burke–Ernzerhof (PBE) exchange-correlation functional was employed to deal with valence electrons. − Hubbard U correction was adopted to accurately predict the relative stability, electron properties, and bandgap of VO 2 . , The U eff values of 3.4 eV for V-3 d and 9.5 eV for Sm-4 f were applied to treat on-site coulomb repulsion among electrons of partially filled orbitals. Regarding the experimental doping concentration, VO 2 (M 1 ) supercell structures of 2 × 2 × 3, 2 × 2 × 2, and 2 × 2 × 1 primitive unit cells were simulated to get 2.08, 3.12, and 6.25% Sm doping concentrations, respectively, by replacing one V atom with a Sm dopant in each supercell configuration.…”

Section: Methodsmentioning

confidence: 99%

Samarium-Doped Vanadium Dioxide Thin Films to Modulate the Thermochromic Properties for Energy-Saving Smart Windows

Azmat,

Naseem,

Hajra

et al. 2024

ACS Appl. Energy Mater.

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VO 2 -based thin films are robust thermochromic materials in the pursuit of energy-efficient smart windows, but high metal−insulator transition temperature (T MIT ), low luminous transmittance (Tr lum ), and unsatisfactory solar modulation (ΔTr sol ) are primary hurdles. In this work, Sm-doped VO 2 thin films were reported for the first time deposited on a c-cut sapphire substrate using the hydrothermal method. Sm 3+ doping increases Tr lum , but it deteriorates ΔTr sol of VO 2 thin films. Compared with pure VO 2 , the 2 at % Sm doping level gives a good balance of thermochromic performance by increasing Tr lum from 23.5 to 28.2% over a little compromise in ΔTr sol from 8.9 to 7.3%. Moreover, due to the narrowing of E g1 on Sm doping, Tr sol of the M phase VO 2 consistently decreases to 22.1% at 6 at % Sm, which may be beneficial for smart window applications in hot regions where cooling is more demanding in summer than heating in winter. This study provides insight into VO 2 doping engineering via experimental and DFT studies, which may lead to prospects for advancing VO 2 nanofilms' thermochromic characteristics.

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