Theoretical methods for calculations of optical phonons in BiOBr: Analysis and correction of propagated errors

机译：BioBR中光学声音计算的理论方法：分析和校正传播误差

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Abstract >Theoretical and experimental methods were employed to investigate the vibrational modes of BiOBr. Wavenumber prediction and assignments of the infrared and Raman modes were performed using density functional theory and lattice dynamics calculations. The theoretical models were directly compared with the experimental results of particles fabricated using the microwave‐assisted hydrothermal method and results reported in literature. The simulation results of the structure parameters, band gap, and vibrational modes are in agreement with the corresponding experimental values. The proposed models and calculations provided detailed insights into the vibrational modes and enabled to determine propagated assignment errors in results reported in the literature. </abstract> </span> <span class="z_kbtn z_kbtnclass hoverxs" style="display: none;">展开▼</span> </div> <div class="translation abstracttxt"> <span class="zhankaihshouqi fivelineshidden" id="abstract"> <span>机译：</span><abstract xmlns =“http://www.wiley.com/namespaces/wiley”type =“main”xml：lang =“en”> <title type =“main”>抽象</ title> >理论和使用实验方法来研究BioBR的振动模式。使用密度泛函理论和晶格动力学计算进行红外和拉曼模式的波数预测和分配。与使用微波辅助水热法制备制造的颗粒的实验结果进行了比较理论模型，并在文献中报道的结果。结构参数，带隙和振动模式的仿真结果与相应的实验值一致。所提出的模型和计算为振动模式提供了详细的见解，并启用以确定文献中报告的结果中的传播分配错误。</ p> </ abstract> </span> <span class="z_kbtn z_kbtnclass hoverxs" style="display: none;">展开▼</span> </div> </div> <div class="record"> <h2 class="all_title" id="enpatent33" >著录项</h2> <ul> <li> <span class="lefttit">来源</span> <div style="width: 86%;vertical-align: text-top;display: inline-block;"> <a href='/journal-foreign-35645/'>《Journal of Raman Spectroscopy: An International Journal for Original Work in All Aspects of Raman Spectroscopy, Including Higher Order Processes, and Also Brillouin- and Rayleigh Scattering》</a> <b style="margin: 0 2px;">|</b><span>2018年第8期</span><b style="margin: 0 2px;">|</b><span>共8页</span> </div> </li> <li> <div class="author"> <span class="lefttit">作者</span> <p id="fAuthorthree" class="threelineshidden zhankaihshouqi"> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Ferrer Mateus M.&option=202" target="_blank" rel="nofollow">Ferrer Mateus M.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Rodrigues Jo?o Elias F.S.&option=202" target="_blank" rel="nofollow">Rodrigues Jo?o Elias F.S.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Almeida Marcio A.P.&option=202" target="_blank" rel="nofollow">Almeida Marcio A.P.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Moura Francisco&option=202" target="_blank" rel="nofollow">Moura Francisco;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Longo Elson&option=202" target="_blank" rel="nofollow">Longo Elson;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Pizani Paulo S.&option=202" target="_blank" rel="nofollow">Pizani Paulo S.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Sambrano Julio R.&option=202" target="_blank" rel="nofollow">Sambrano Julio R.;</a> </p> <span class="z_kbtnclass z_kbtnclassall hoverxs" id="zkzz" style="display: none;">展开▼</span> </div> </li> <li> <div style="display: flex;"> <span class="lefttit">作者单位</span> <div style="position: relative;margin-left: 3px;max-width: 639px;"> <div class="threelineshidden zhankaihshouqi" id="fOrgthree"> <p>Modeling and Molecular Simulations GroupS?o Paulo State University UNESPBauru SP 17033‐360 Brazil;</p> <p>Optical Spectroscopy and Raman Scattering GroupFederal University of S?o CarlosS?o Carlos SP 13565‐905 Brazil;</p> <p>Coordena??o de Ciência de TecnologiaFederal University of Maranh?oBacanga S?o Luís MA 65085‐580 Brazil;</p> <p>Laboratório Interdisciplinar de Materiais Avan?adosFederal University of Itajubá UNIFEIItabira MG 35903‐087 Brazil;</p> <p>CDMF‐UNESP S?o Paulo State University UNESPAraraquara SP 14801‐907 Brazil;</p> <p>Optical Spectroscopy and Raman Scattering GroupFederal University of S?o CarlosS?o Carlos SP 13565‐905 Brazil;</p> <p>Modeling and Molecular Simulations GroupS?o Paulo State University UNESPBauru SP 17033‐360 Brazil;</p> </div> <span class="z_kbtnclass z_kbtnclassall hoverxs" id="zhdw" style="display: none;">展开▼</span> </div> </div> </li> <li > <span class="lefttit">收录信息</span> <span style="width: 86%;vertical-align: text-top;display: inline-block;"></span> </li> <li> <span class="lefttit">原文格式</span> <span>PDF</span> </li> <li> <span class="lefttit">正文语种</span> <span>eng</span> </li> <li> <span class="lefttit">中图分类</span> <span><a href="https://www.zhangqiaokeyan.com/clc/4724.html" title="光谱学">光谱学;</a></span> </li> <li class="antistop"> <span class="lefttit">关键词</span> <p style="width: 86%;vertical-align: text-top;"> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=BiOBr&option=203" rel="nofollow">BiOBr;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=density functional theory&option=203" rel="nofollow">density functional theory;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=GF‐matrix&option=203" rel="nofollow">GF‐matrix;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=lattice dynamics calculation&option=203" rel="nofollow">lattice dynamics calculation;</a> </p> <div class="translation"> 机译：BIOBR;密度泛函理论;GF-矩阵;格子动力学计算; </div> </li> </ul> </div> </div> <div class="literature cardcommon"> <div class="similarity "> <h3 class="all_title" 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