修正“双钙钛矿Z2SiF6 （Z = K, Li, Na, Rb）作为潜在光收集材料的第一性原理量子分析：光电、结构和热力学性质”

IF 2 3区化学 Q3 CHEMISTRY, PHYSICAL

International Journal of Quantum Chemistry Pub Date : 2024-12-22 DOI:10.1002/qua.27519

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Accordingly in this Correction we have reported the corrected versions of Figure 8, Table 5, and Figure 9.FIGURE 9 | (a) Reflectivity <math>\n <semantics>\n <mrow>\n <mi>R</mi>\n <mrow>\n <mo>(</mo>\n <mi>ω</mi>\n <mo>)</mo>\n </mrow>\n </mrow>\n <annotation>$$ R\\left(\\omega \\right) $$</annotation>\n </semantics></math>, (b) energy loss function <math>\n <semantics>\n <mrow>\n <msub>\n <mi>E</mi>\n <mtext>loss</mtext>\n </msub>\n <mrow>\n <mo>(</mo>\n <mi>ω</mi>\n <mo>)</mo>\n </mrow>\n </mrow>\n <annotation>$$ {E}_{\\mathrm{loss}}\\left(\\omega \\right) $$</annotation>\n </semantics></math>, (c) real conductivity <math>\n <semantics>\n <mrow>\n <mi>σ</mi>\n <mrow>\n <mo>(</mo>\n <mi>ω</mi>\n <mo>)</mo>\n </mrow>\n </mrow>\n <annotation>$$ \\sigma \\left(\\omega \\right) $$</annotation>\n </semantics></math> and (d) absorption coefficient <math>\n <semantics>\n <mrow>\n <mi>I</mi>\n <mrow>\n <mo>(</mo>\n <mi>ω</mi>\n <mo>)</mo>\n </mrow>\n </mrow>\n <annotation>$$ I\\left(\\omega \\right) $$</annotation>\n </semantics></math> and for Z2SiF6 (Z = K, Li, Na, Rb).TABLE 5 | Calculated threshold values (eV) of optical parameters (<math>\n <semantics>\n <mrow>\n <msub>\n <mi>ε</mi>\n <mn>2</mn>\n </msub>\n <mrow>\n <mo>(</mo>\n <mi>ω</mi>\n <mo>)</mo>\n </mrow>\n </mrow>\n <annotation>$$ {\\varepsilon}_2\\left(\\omega \\right) $$</annotation>\n </semantics></math>, <math>\n <semantics>\n <mrow>\n <mi>K</mi>\n <mrow>\n <mo>(</mo>\n <mi>ω</mi>\n <mo>)</mo>\n </mrow>\n </mrow>\n <annotation>$$ K\\left(\\omega \\right) $$</annotation>\n </semantics></math>, <math>\n <semantics>\n <mrow>\n <mi>I</mi>\n <mrow>\n <mo>(</mo>\n <mi>ω</mi>\n <mo>)</mo>\n </mrow>\n </mrow>\n <annotation>$$ I\\left(\\omega \\right) $$</annotation>\n </semantics></math> <math>\n <semantics>\n <mrow>\n <mi>L</mi>\n <mrow>\n <mo>(</mo>\n <mi>ω</mi>\n <mo>)</mo>\n </mrow>\n </mrow>\n <annotation>$$ L\\left(\\omega \\right) $$</annotation>\n </semantics></math>, and real <math>\n <semantics>\n <mrow>\n <mi>σ</mi>\n <mrow>\n <mo>(</mo>\n <mi>ω</mi>\n <mo>)</mo>\n </mrow>\n </mrow>\n <annotation>$$ \\sigma \\left(\\omega \\right) $$</annotation>\n </semantics></math>) for Z2SiF6 (Z = K, Li, Na, Rb).\n\n We apologize for this error.","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 1","pages":""},"PeriodicalIF":2.0000,"publicationDate":"2024-12-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/qua.27519","citationCount":"0","resultStr":"{\"title\":\"Correction to “First-Principles Quantum Analysis of Promising Double Perovskites Z2SiF6 (Z = K, Li, Na, Rb) as Prospective Light Harvesting Materials: Optoelectronic, Structural and Thermodynamic Properties”\",\"authors\":\"\",\"doi\":\"10.1002/qua.27519\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"K. Fatima, Z. Abbas, F. Butt, et al., “First-Principles Quantum Analysis of Promising Double Perovskites Z2SiF6 (Z = K, Li, Na, Rb) as Prospective Light Harvesting Materials: Optoelectronic, Structural and Thermodynamic Properties,” International Journal of Quantum Chemistry 123, no. 18 (2023): e27179, https://doi.org/10.1002/qua.27179.Previously, we added the approximate values of the threshold energies in the manuscript. However, now we have added different values for all threshold energies and also added insets in the figures to show difference between the curves of various compounds. Accordingly in this Correction we have reported the corrected versions of Figure 8, Table 5, and Figure 9.FIGURE 9 | (a) Reflectivity <math>\\n <semantics>\\n <mrow>\\n <mi>R</mi>\\n <mrow>\\n <mo>(</mo>\\n <mi>ω</mi>\\n <mo>)</mo>\\n </mrow>\\n </mrow>\\n <annotation>$$ R\\\\left(\\\\omega \\\\right) $$</annotation>\\n </semantics></math>, (b) energy loss function <math>\\n <semantics>\\n <mrow>\\n <msub>\\n <mi>E</mi>\\n <mtext>loss</mtext>\\n </msub>\\n <mrow>\\n <mo>(</mo>\\n <mi>ω</mi>\\n <mo>)</mo>\\n </mrow>\\n </mrow>\\n <annotation>$$ {E}_{\\\\mathrm{loss}}\\\\left(\\\\omega \\\\right) $$</annotation>\\n </semantics></math>, (c) real conductivity <math>\\n <semantics>\\n <mrow>\\n <mi>σ</mi>\\n <mrow>\\n <mo>(</mo>\\n <mi>ω</mi>\\n <mo>)</mo>\\n </mrow>\\n </mrow>\\n <annotation>$$ \\\\sigma \\\\left(\\\\omega \\\\right) $$</annotation>\\n </semantics></math> and (d) absorption coefficient <math>\\n <semantics>\\n <mrow>\\n <mi>I</mi>\\n <mrow>\\n <mo>(</mo>\\n <mi>ω</mi>\\n <mo>)</mo>\\n </mrow>\\n </mrow>\\n <annotation>$$ I\\\\left(\\\\omega \\\\right) $$</annotation>\\n </semantics></math> and for Z2SiF6 (Z = K, Li, Na, Rb).TABLE 5 | Calculated threshold values (eV) of optical parameters (<math>\\n <semantics>\\n <mrow>\\n <msub>\\n <mi>ε</mi>\\n <mn>2</mn>\\n </msub>\\n <mrow>\\n <mo>(</mo>\\n <mi>ω</mi>\\n <mo>)</mo>\\n </mrow>\\n </mrow>\\n <annotation>$$ {\\\\varepsilon}_2\\\\left(\\\\omega \\\\right) $$</annotation>\\n </semantics></math>, <math>\\n <semantics>\\n <mrow>\\n <mi>K</mi>\\n <mrow>\\n <mo>(</mo>\\n <mi>ω</mi>\\n <mo>)</mo>\\n </mrow>\\n </mrow>\\n <annotation>$$ K\\\\left(\\\\omega \\\\right) $$</annotation>\\n </semantics></math>, <math>\\n <semantics>\\n <mrow>\\n <mi>I</mi>\\n <mrow>\\n <mo>(</mo>\\n <mi>ω</mi>\\n <mo>)</mo>\\n </mrow>\\n </mrow>\\n <annotation>$$ I\\\\left(\\\\omega \\\\right) $$</annotation>\\n </semantics></math> <math>\\n <semantics>\\n <mrow>\\n <mi>L</mi>\\n <mrow>\\n <mo>(</mo>\\n <mi>ω</mi>\\n <mo>)</mo>\\n </mrow>\\n </mrow>\\n <annotation>$$ L\\\\left(\\\\omega \\\\right) $$</annotation>\\n </semantics></math>, and real <math>\\n <semantics>\\n <mrow>\\n <mi>σ</mi>\\n <mrow>\\n <mo>(</mo>\\n <mi>ω</mi>\\n <mo>)</mo>\\n </mrow>\\n </mrow>\\n <annotation>$$ \\\\sigma \\\\left(\\\\omega \\\\right) $$</annotation>\\n </semantics></math>) for Z2SiF6 (Z = K, Li, Na, Rb).\\n\\n We apologize for this error.\",\"PeriodicalId\":182,\"journal\":{\"name\":\"International Journal of Quantum Chemistry\",\"volume\":\"125 1\",\"pages\":\"\"},\"PeriodicalIF\":2.0000,\"publicationDate\":\"2024-12-22\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://onlinelibrary.wiley.com/doi/epdf/10.1002/qua.27519\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"International Journal of Quantum Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://onlinelibrary.wiley.com/doi/10.1002/qua.27519\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"International Journal of Quantum Chemistry","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/qua.27519","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}

引用次数: 0

摘要

K. Fatima， Z. Abbas， F. Butt，等，“有前途的双钙钛矿Z2SiF6 （Z = K, Li, Na, Rb）作为潜在光收集材料的第一性原理量子分析：光电，结构和热力学性质，”国际量子化学杂志，第123期。18 (2023): e27179, https://doi.org/10.1002/qua.27179.Previously，我们在稿件中加入了阈值能量的近似值。但是，现在我们对所有的阈值能量都添加了不同的值，并在图中添加了插图，以显示不同化合物的曲线之间的差异。因此，在此更正中，我们报告了图8、表5和图9的更正版本。图9 | (a)反射率R (ω) $$ R\left(\omega \right) $$，(b)能量损失函数E损失（ω） $$ {E}_{\mathrm{loss}}\left(\omega \right) $$；(c)实际电导率σ (ω) $$ \sigma \left(\omega \right) $$ (d)吸收系数I （ω）$$ I\left(\omega \right) $$和Z2SiF6 （Z = K, Li, Na, Rb）。表5 |光学参数计算阈值（eV） (ε 2 (ω) $$ {\varepsilon}_2\left(\omega \right) $$，K (ω) $$ K\left(\omega \right) $$，I (ω) $$ I\left(\omega \right) $$ L (ω) $$ L\left(\omega \right) $$，Z2SiF6 （Z = K, Li, Na, Rb）的实σ (ω) $$ \sigma \left(\omega \right) $$)。我们为这个错误道歉。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Correction to “First-Principles Quantum Analysis of Promising Double Perovskites Z2SiF6 (Z = K, Li, Na, Rb) as Prospective Light Harvesting Materials: Optoelectronic, Structural and Thermodynamic Properties”

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K. Fatima, Z. Abbas, F. Butt, et al., “First-Principles Quantum Analysis of Promising Double Perovskites Z₂SiF₆ (Z = K, Li, Na, Rb) as Prospective Light Harvesting Materials: Optoelectronic, Structural and Thermodynamic Properties,” International Journal of Quantum Chemistry 123, no. 18 (2023): e27179, https://doi.org/10.1002/qua.27179.

Previously, we added the approximate values of the threshold energies in the manuscript. However, now we have added different values for all threshold energies and also added insets in the figures to show difference between the curves of various compounds. Accordingly in this Correction we have reported the corrected versions of Figure 8, Table 5, and Figure 9.

FIGURE 9 | (a) Reflectivity $R (ω)$ , (b) energy loss function $E_{loss} (ω)$ , (c) real conductivity $σ (ω)$ and (d) absorption coefficient $I (ω)$ and for Z₂SiF₆ (Z = K, Li, Na, Rb).

TABLE 5 | Calculated threshold values (eV) of optical parameters ( $ε_{2} (ω)$ , $K (ω)$ , $I (ω)$ $L (ω)$ , and real $σ (ω)$ ) for Z₂SiF₆ (Z = K, Li, Na, Rb).

We apologize for this error.

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来源期刊

International Journal of Quantum Chemistry 化学-数学跨学科应用

CiteScore

4.70

自引率

4.50%

发文量

185

审稿时长

2 months

期刊介绍： Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.