Correlation-assisted Peierls gap in divalent metal ion (Zn+2, Cd+2, Mg+2, Ca+2, Sr+2 and Ba+2) doped M-VO2: First principle analysis

Abdellaoui, I.; Remli, F.; Ouchdi, A. A. El; Mahmoudi, A.; Dergal, M.

doi:10.1016/j.ssc.2022.114710

Cited by 3 publications

(1 citation statement)

References 47 publications

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“…Usually, the conventional DFT, adding a Hubbard U parameter representing the strong electron-electron interaction of strongly correlated materials, can cure the deficiencies of local or semilocal exchange-correlation functions and maintain relatively low computational cost. [41][42][43] As was reported, the accuracy of outcomes by DFT + U is tend to depend on the magnitude of U parameter. In the need of the correct description of strongly correlated system properties, it is necessary to determine a reliable U value firstly.…”

Section: Introductionmentioning

confidence: 70%

Determining Hubbard U of VO₂ by the quasi-harmonic approximation

Kong 孔,

Lu 陆,

Zhuang 庄

et al. 2024

Chinese Phys. B

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Vanadium dioxide ($\rm VO_{2}$) is a strongly correlated material that undergoes a metal-to-insulator transition around 340 K. In order to describe the electron correlation effects in $\rm VO_{2}$, the DFT+$U$ method is commonly employed in calculations. However, the choice of the Hubbard $U$ parameter has been a subject of debate and its value has been reported over a wide range. In this paper, taking focus on the phase transition behavior of $\rm VO_{2}$, the Hubbard $U$ parameter for vanadium oxide is determined by using the quasi-harmonic approximation (QHA). First-principles calculations demonstrate that the phase transition temperature can be modulated by varying the $U$ values. The phase transition temperature can be well reproduced by the calculations using the Perdew-Burke-Ernzerhof (PBE) functional combined with the $U$ parameter of 1.5 eV. Additionally, the calculated band structure, insulating or metallic properties, and phonon dispersion with this $U$ value are in line with experimental observations. By employing the QHA to determine the Hubbard $U$ parameter, this study provides valuable insights into the phase transition behavior of $\rm VO_{2}$. The findings highlight the importance of electron correlation effects in accurately describing the properties of this material. The agreement between the calculated results and experimental observations further validates the chosen $U$ value and supports the use of the DFT+$U$ method in studying $\rm VO_{2}$.

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Section: Introductionmentioning

confidence: 70%

Determining Hubbard U of VO₂ by the quasi-harmonic approximation

Kong 孔,

Lu 陆,

Zhuang 庄

et al. 2024

Chinese Phys. B

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Adaptive Variable Emissivity Reflector for Seasonal and Daily Thermal Regulation in Regions with Significant Temperature Variations

Geng,

Chen,

Wei

et al. 2024

Adv Funct Materials

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Temperature‐adaptive variable emissivity reflectors offer an electricity‐free and environmentally friendly cooling strategy, holding substantial potential to improve the global energy landscape. However, challenges associated with unoptimized solar absorptance can lead to overcooling or overheating when the modulation of infrared emittance is held constant, thereby increasing extra energy consumption. Herein, a temperature‐adaptive variable emissivity reflector based on W‐Mg co‐doped VO2 (W‐Mg‐VER) is proposed, engineered to optimize solar absorptance (αL = 0.40) while maintaining effective infrared emittance modulation (Δɛ = 0.69) near ambient temperature. To maximize year‐round energy savings in regions experiencing significant daily temperature fluctuations, W‐Mg co‐doped VO2 is employed to reduce solar absorptance by modifying electron occupancy in the V 3d orbital and expanding the optical bandgap. Outdoor experiments have validated the remarkable temperature management and energy‐saving capabilities of the W‐Mg‐VER, facilitated by its seamless transition between radiative cooling and heat‐retaining modes. Numerical simulation indicates that a W‐Mg‐VER roof covering 100 m2 would save 152.9 GJ of energy annually in locations with significant daily temperature variations. Moreover, W‐Mg‐VER demonstrates robust performance, exhibiting less than 1% degradation in emittance tunability and solar absorptance after 10 000 cycles. This approach provides valuable insights and practical guidance for significantly enhancing global energy savings.

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Role of 4f electrons and 3d-4f hybridization in metal-insulator transition in RE (La, Nd, Sm, Eu, Dy and Er)-doped vanadium dioxide for thermochromic applications

Azmat,

Yang,

et al. 2024

Ceramics International

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Correlation-assisted Peierls gap in divalent metal ion (Zn+2, Cd+2, Mg+2, Ca+2, Sr+2 and Ba+2) doped M-VO2: First principle analysis

Cited by 3 publications

References 47 publications

Determining Hubbard U of VO₂ by the quasi-harmonic approximation

Determining Hubbard U of VO₂ by the quasi-harmonic approximation

Adaptive Variable Emissivity Reflector for Seasonal and Daily Thermal Regulation in Regions with Significant Temperature Variations

Role of 4f electrons and 3d-4f hybridization in metal-insulator transition in RE (La, Nd, Sm, Eu, Dy and Er)-doped vanadium dioxide for thermochromic applications

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Correlation-assisted Peierls gap in divalent metal ion (Zn+2, Cd+2, Mg+2, Ca+2, Sr+2 and Ba+2) doped M-VO2: First principle analysis

Cited by 3 publications

References 47 publications

Determining Hubbard U of VO2 by the quasi-harmonic approximation

Determining Hubbard U of VO2 by the quasi-harmonic approximation

Adaptive Variable Emissivity Reflector for Seasonal and Daily Thermal Regulation in Regions with Significant Temperature Variations

Role of 4f electrons and 3d-4f hybridization in metal-insulator transition in RE (La, Nd, Sm, Eu, Dy and Er)-doped vanadium dioxide for thermochromic applications

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Determining Hubbard U of VO₂ by the quasi-harmonic approximation

Determining Hubbard U of VO₂ by the quasi-harmonic approximation