{"currentpage":1,"firstResult":0,"maxresult":10,"pagecode":5,"pageindex":{"endPagecode":5,"startPagecode":1},"records":[{"abstractinfo":"采用基于密度泛函理论的平面波赝势方法计算了3种模型<span style=\"color:red\">高</span><span style=\"color:red\">氧</span><span style=\"color:red\">空位</span><span style=\"color:red\">浓度</span>不同的锐钛矿晶体的吸收谱带,发现产生F'色心,而不能产生F色心;锐钛矿<span style=\"color:red\">高</span><span style=\"color:red\">氧</span><span style=\"color:red\">空位</span>范围内<span style=\"color:red\">浓度</span>越高,光能量吸收越强;<span style=\"color:red\">浓度</span>不同的<span style=\"color:red\">高</span><span style=\"color:red\">氧</span><span style=\"color:red\">空位</span>锐钛矿形成不同的吸收谱带;锐钛矿晶体的<span style=\"color:red\">高</span><span style=\"color:red\">氧</span><span style=\"color:red\">空位</span><span style=\"color:red\">浓度</span>不同,F'色心引起的透射光不同,观察得到的颜色不同,和缺陷化学实验中得到的变化趋势相一致.","authors":[{"authorName":"侯清玉","id":"25da140b-5552-49f0-a801-10714f6cdab0","originalAuthorName":"侯清玉"},{"authorName":"张跃","id":"e85c87f3-bc96-4c88-9828-009ac2092bdf","originalAuthorName":"张跃"},{"authorName":"张涛","id":"a7ef0d3b-d308-4ebe-8806-a225f147ac60","originalAuthorName":"张涛"}],"doi":"","fpage":"190","id":"365d8df4-d6c9-4979-8120-77b821a2ebd3","issue":"2","journal":{"abbrevTitle":"GNCL","coverImgSrc":"journal/img/cover/GNCL.jpg","id":"33","issnPpub":"1001-9731","publisherId":"GNCL","title":"功能材料"},"keywords":[{"id":"61efde09-5560-4c8a-b701-62c49e2ff617","keyword":"锐钛矿","originalKeyword":"锐钛矿"},{"id":"7b258926-5090-4b77-8f6e-87de81004915","keyword":"<span style=\"color:red\">高</span><span style=\"color:red\">氧</span><span style=\"color:red\">空位</span><span style=\"color:red\">浓度</span>","originalKeyword":"高氧空位浓度"},{"id":"210f1df2-74e6-4fe5-b22d-cfe088a6a094","keyword":"F'色心","originalKeyword":"F'色心"},{"id":"e0e46954-e9f7-400b-8b91-9ec22a6376ba","keyword":"吸收光谱","originalKeyword":"吸收光谱"},{"id":"8f31ef66-81da-4c57-bc5c-a9c7073653ff","keyword":"第一性原理","originalKeyword":"第一性原理"}],"language":"zh","publisherId":"gncl200902004","title":"锐钛矿<span style=\"color:red\">高</span><span style=\"color:red\">氧</span><span style=\"color:red\">空位</span><span style=\"color:red\">浓度</span>F'色心吸收光谱的第一性原理研究","volume":"40","year":"2009"},{"abstractinfo":"为了研究TiO2<span style=\"color:red\">氧</span><span style=\"color:red\">空位</span>形成的影响因素,用管式电阻炉在空气、Ar及不同温度下对TiO2烧结.采用扫描电子显微镜（SEM）、X射线衍射（XRD）和X射线光电子能谱（XPS）对烧结TiO2样品的微观形貌、物相组成、元素及价态进行了表征,研究了烧结温度、烧结气氛和Ar＋刻蚀对TiO2样品<span style=\"color:red\">氧</span><span style=\"color:red\">空位</span>形成的影响.结果表明：相同气氛下,随着烧结温度的升高,TiO2<span style=\"color:red\">氧</span><span style=\"color:red\">空位</span><span style=\"color:red\">浓度</span>逐渐增大;相同温度下,惰性气氛有利于TiO2<span style=\"color:red\">氧</span><span style=\"color:red\">空位</span>的产生;Ar＋刻蚀有利于TiO2<span style=\"color:red\">氧</span><span style=\"color:red\">空位</span>的形成.","authors":[{"authorName":"李泽全","id":"f054b6ed-7fc3-415a-972f-75b9bd87b25c","originalAuthorName":"李泽全"},{"authorName":"胡蓉","id":"8a112ff7-44f9-46db-b4f6-dfeaa8ba17bb","originalAuthorName":"胡蓉"},{"authorName":"郭晶","id":"379d0b4a-c61f-447f-ad0b-2463077fa0e8","originalAuthorName":"郭晶"},{"authorName":"茹黎月","id":"dfd4e1c7-10f9-4bb6-b07c-1a6bbb2417d5","originalAuthorName":"茹黎月"},{"authorName":"王海华","id":"c26ba72f-a5e6-47b0-89bf-bc4ac7794938","originalAuthorName":"王海华"}],"doi":"","fpage":"80","id":"425907be-b3de-44ee-aaa7-4a34dc95bdfe","issue":"2","journal":{"abbrevTitle":"CLKXYGY","coverImgSrc":"journal/img/cover/CLKXYGY.jpg","id":"14","issnPpub":"1005-0299","publisherId":"CLKXYGY","title":"材料科学与工艺"},"keywords":[{"id":"e12ad51f-f1c5-4e6d-a623-cc540b365968","keyword":"<span style=\"color:red\">氧</span><span style=\"color:red\">空位</span>","originalKeyword":"氧空位"},{"id":"10a6193a-1df9-47f9-91ab-036c3ae5a8c6","keyword":"TiO2","originalKeyword":"TiO2"},{"id":"246467cb-a256-4d81-b3b4-443d5cc294e5","keyword":"烧结","originalKeyword":"烧结"},{"id":"a8408308-9698-4a32-ae2b-b8a2bd25add7","keyword":"Ar+刻蚀","originalKeyword":"Ar+刻蚀"}],"language":"zh","publisherId":"clkxygy201202015","title":"TiO_2<span style=\"color:red\">氧</span><span style=\"color:red\">空位</span>形成的影响因素","volume":"20","year":"2012"},{"abstractinfo":"采用基于密度泛函理论和广义梯度近似的第一性原理研究了立方相LaAlO3中不同价态<span style=\"color:red\">氧</span><span style=\"color:red\">空位</span>的电子性质.结果表明,<span style=\"color:red\">氧</span><span style=\"color:red\">空位</span>的存在会在立方相LaAlO3的禁带中引入缺陷能级,在<span style=\"color:red\">氧</span>缺失的条件下,<span style=\"color:red\">氧</span><span style=\"color:red\">空位</span>在立方相LaAlO3中是稳定存在的.随着费米能级位置的改变,具有0价和+2价的<span style=\"color:red\">氧</span><span style=\"color:red\">空位</span>分别为最稳定的电荷状态.LaAlO3中的<span style=\"color:red\">氧</span><span style=\"color:red\">空位</span>具有负U性质,当<span style=\"color:red\">空位</span>进入到氧化物中时,<span style=\"color:red\">氧</span><span style=\"color:red\">空位</span>会俘获2个<span style=\"color:red\">空位</span>,达到稳定状态.因此,在LaAlO3<span style=\"color:red\">高</span>k栅介质中,<span style=\"color:red\">氧</span><span style=\"color:red\">空位</span>为主要俘获电荷的陷阱.","authors":[{"authorName":"孙国栋","id":"d23693b3-d259-4643-a19b-6b9dbc3fb752","originalAuthorName":"孙国栋"},{"authorName":"李辉","id":"c3d6703a-f3a9-4b83-af05-44df35eb7629","originalAuthorName":"李辉"},{"authorName":"邓娟利","id":"f60cf076-d90d-4141-b3c1-adedebeb106c","originalAuthorName":"邓娟利"},{"authorName":"张文雪","id":"c3b6b912-8540-43ff-ac48-b62ff7abd0be","originalAuthorName":"张文雪"},{"authorName":"赵红艳","id":"0325b0f8-5a36-4c8f-aee4-68fac9688f50","originalAuthorName":"赵红艳"},{"authorName":"吕露","id":"05c855b8-e843-4e7f-8a8c-fc8150252f3e","originalAuthorName":"吕露"}],"doi":"","fpage":"1099","id":"ed689e9b-810a-41bb-931c-27a5421551ad","issue":"5","journal":{"abbrevTitle":"XYJSCLYGC","coverImgSrc":"journal/img/cover/XYJSCLYGC.jpg","id":"69","issnPpub":"1002-185X","publisherId":"XYJSCLYGC","title":"稀有金属材料与工程"},"keywords":[{"id":"a9c7164c-d278-45f5-b45f-494fa5eb94df","keyword":"立方相LaAlO3","originalKeyword":"立方相LaAlO3"},{"id":"4a66620b-c2ed-44b0-a9cc-38bcfb9e49be","keyword":"<span style=\"color:red\">氧</span><span style=\"color:red\">空位</span>","originalKeyword":"氧空位"},{"id":"58ecaad0-ccd3-4c0e-8ffe-4877f3049a15","keyword":"密度泛函理论计算","originalKeyword":"密度泛函理论计算"}],"language":"zh","publisherId":"xyjsclygc201505012","title":"<span style=\"color:red\">氧</span><span style=\"color:red\">空位</span>对立方相LaAlO3电子结构的影响","volume":"44","year":"2015"},{"abstractinfo":"计算了SrTiO3-δ(δ=0,δ=0.125)体系电子结构,分析了<span style=\"color:red\">氧</span><span style=\"color:red\">空位</span>对SrTiO3晶体的价键结构、能带、态密度、分波态密度、差分电荷密度的影响.所有计算都是基于密度泛函理论(DFT)框架下的第一性原理平面波超软赝势方法.计算结果表明:当<span style=\"color:red\">氧</span><span style=\"color:red\">空位</span><span style=\"color:red\">浓度</span>δ=0.125时,<span style=\"color:red\">空位</span>在母体化合物SrTiO3中引入了大量的传导电子,费米能级进入导带,体系显示金属型导电性.由于<span style=\"color:red\">空位</span>掺杂,导带底附近的态密度发生了畸变,刚性能带模型不再适合描述SrTiO2.875体系.同时,在导带底附近距离费米能级0.3eV处引入了<span style=\"color:red\">空位</span>能级,这和实验测得的SrTiO3材料内中性<span style=\"color:red\">氧</span><span style=\"color:red\">空位</span>的电离能约为0.4eV相符.此外,Mulliken布局分析、分波态密度和差分电荷密度分析表明,该<span style=\"color:red\">空位</span>能级主要由与其最近邻的两个Ti原子的3d电子态贡献,并且由该<span style=\"color:red\">空位</span>引入的导电电子大部分都局域在<span style=\"color:red\">空位</span>最近邻的两个Ti原子周围.最后,计算了三种典型平衡条件下SrTiO3晶体内中性<span style=\"color:red\">氧</span><span style=\"color:red\">空位</span>的形成能.","authors":[{"authorName":"贠江妮","id":"cb48ec14-e60c-4179-8869-e43d510b6c0d","originalAuthorName":"贠江妮"},{"authorName":"张志勇","id":"e77b7f72-4699-4cca-88ca-998a78a7c56b","originalAuthorName":"张志勇"},{"authorName":"邓周虎","id":"0af7598d-d14f-4cea-a6f7-e2ea710d50b4","originalAuthorName":"邓周虎"},{"authorName":"张富春","id":"8806bd33-1e38-4dbf-87b1-03846fab65c9","originalAuthorName":"张富春"}],"doi":"10.3969/j.issn.1007-4252.2007.06.012","fpage":"572","id":"deaf6279-78d2-4fcd-873c-b746f8d5d598","issue":"6","journal":{"abbrevTitle":"GNCLYQJXB","coverImgSrc":"journal/img/cover/GNCLYQJXB.jpg","id":"34","issnPpub":"1007-4252","publisherId":"GNCLYQJXB","title":"功能材料与器件学报   "},"keywords":[{"id":"8924e27e-692b-4033-898a-053bb45e5584","keyword":"第一性原理计算","originalKeyword":"第一性原理计算"},{"id":"e4ce9f9a-4381-4295-bd02-fb2c3c0bf4c3","keyword":"<span style=\"color:red\">氧</span><span style=\"color:red\">空位</span>","originalKeyword":"氧空位"},{"id":"b0b43c84-1c66-4f89-8a58-267baffe1a81","keyword":"电子结构","originalKeyword":"电子结构"},{"id":"0f60467f-3553-4fea-bb56-7e3f553324e2","keyword":"形成能","originalKeyword":"形成能"}],"language":"zh","publisherId":"gnclyqjxb200706012","title":"SrTiO3材料中<span style=\"color:red\">氧</span><span style=\"color:red\">空位</span>的密度泛函理论","volume":"13","year":"2007"},{"abstractinfo":"中子辐照引起的位移级联能在金属中产生各种缺陷.通过三维分子动力学方法模拟了bcc-Fe在不同<span style=\"color:red\">空位</span><span style=\"color:red\">浓度</span>下中子辐照的位移级联过程.模拟结果表明,在<span style=\"color:red\">空位</span><span style=\"color:red\">浓度</span>0％和初始碰撞原子能量5keV的情形下,位移级联过程会出现大量<span style=\"color:red\">空位</span>、间隙原子团等缺陷.经过0.5ps后点缺陷数量NF达到最大值1632,之后其逐渐减少,10ps后稳定在60.预置<span style=\"color:red\">空位</span>的存在加速了级联过程中点缺陷的湮灭.进一步的模拟指出,预置<span style=\"color:red\">空位</span><span style=\"color:red\">浓度</span>越高,则点缺陷复合也就越快.这些结果有助于描述核反应堆结构钢的某些微观失效机理.","authors":[{"authorName":"王建伟","id":"362ef1f2-8939-483e-adf1-4bb0945ff7ec","originalAuthorName":"王建伟"},{"authorName":"尚新春","id":"eee57d7d-1e0e-48a2-b934-e7f20c34c123","originalAuthorName":"尚新春"},{"authorName":"吕国才","id":"3887c370-a0a4-4a65-939f-b9edb2f92857","originalAuthorName":"吕国才"}],"doi":"10.3969/j.issn.1001-4381.2011.10.004","fpage":"15","id":"d2a2fe1c-9d10-4d7a-89e7-596af164d40e","issue":"10","journal":{"abbrevTitle":"CLGC","coverImgSrc":"journal/img/cover/CLGC.jpg","id":"9","issnPpub":"1001-4381","publisherId":"CLGC","title":"材料工程"},"keywords":[{"id":"a4920baa-54e1-42b1-ac54-7ca1fa55406f","keyword":"中子辐照","originalKeyword":"中子辐照"},{"id":"6b62295b-6dc1-414d-8ed8-6e610dde6016","keyword":"分子动力学","originalKeyword":"分子动力学"},{"id":"57124273-14f4-4330-bfd4-06db4078525a","keyword":"<span style=\"color:red\">空位</span><span style=\"color:red\">浓度</span>","originalKeyword":"空位浓度"},{"id":"1de57831-dc3b-4c6d-b983-d023055231a3","keyword":"位移级联","originalKeyword":"位移级联"},{"id":"bf42fa28-7035-40d5-adaa-6ca76ea176aa","keyword":"间隙原子团","originalKeyword":"间隙原子团"}],"language":"zh","publisherId":"clgc201110004","title":"bcc-Fe<span style=\"color:red\">空位</span><span style=\"color:red\">浓度</span>对辐照损伤影响的分子动力学模拟","volume":"","year":"2011"},{"abstractinfo":"自支撑硅<span style=\"color:red\">氧</span>碳纳米镶嵌复合薄膜具有细小等轴β-SiC纳米晶弥散分布在非晶态相SiOxCy和游离碳基体的复合结构.利用电子顺磁共振谱(EPR)仪对900~1 200 ℃终烧薄膜复合结构中的<span style=\"color:red\">氧</span><span style=\"color:red\">空位</span>形成进行分析;采用丝网印刷法在薄膜表面获得两条平行高温银浆电路层,并以其为散热基板进行LED器件板上芯片封装(COB).通过扫描电镜(SEM)与光学显微镜对薄膜微观形貌及封装结构进行观察,并通过LED热光参数测试仪对其结温进行探究.结果表明,终烧温度升高,薄膜<span style=\"color:red\">氧</span><span style=\"color:red\">空位</span><span style=\"color:red\">浓度</span>增大,g因子接近自由电子值2.0023.高温银浆导电层均匀致密保证良好电导效果.1 200 ℃终烧薄膜作为散热基板具有较好热传导与绝缘特性,其封装LED结温约为33.7 ℃,低于120 ℃限制,有望规模应用于大功率LED器件领域.","authors":[{"authorName":"杨敏","id":"d1e6fc2c-8a42-4327-a6ec-d2cf77c4414c","originalAuthorName":"杨敏"},{"authorName":"毛宇","id":"1ab0f516-da66-4ff7-82c8-4d762a80bc67","originalAuthorName":"毛宇"},{"authorName":"陈奋","id":"38007d6a-a5c5-43e8-b352-8f5b78f39f52","originalAuthorName":"陈奋"},{"authorName":"周瑞","id":"bf3f786f-b711-42f6-a07b-e760a3f86462","originalAuthorName":"周瑞"},{"authorName":"廖亮","id":"65a9dcd8-dde3-4392-b28b-75e2b9a8ad00","originalAuthorName":"廖亮"},{"authorName":"陈增","id":"04e33564-aae5-4723-9d0d-65fc6083a919","originalAuthorName":"陈增"},{"authorName":"刘乐雨","id":"8544d6ae-ea68-4d26-af7b-4f08eebbd596","originalAuthorName":"刘乐雨"},{"authorName":"姚荣迁","id":"52639e01-2eba-43c4-b3a0-49d93bcff6f8","originalAuthorName":"姚荣迁"}],"doi":"10.3969/j.issn.1001-9731.2017.06.036","fpage":"6199","id":"6d6cacf8-31c1-4bc6-abf0-5b9c09084bbc","issue":"6","journal":{"abbrevTitle":"GNCL","coverImgSrc":"journal/img/cover/GNCL.jpg","id":"33","issnPpub":"1001-9731","publisherId":"GNCL","title":"功能材料"},"keywords":[{"id":"b206f15f-7de0-4245-8e43-797a7d068794","keyword":"硅<span style=\"color:red\">氧</span>碳复合薄膜","originalKeyword":"硅氧碳复合薄膜"},{"id":"44dc5f1a-cad7-4525-9395-a96ed08d9bdc","keyword":"<span style=\"color:red\">氧</span><span style=\"color:red\">空位</span>","originalKeyword":"氧空位"},{"id":"50a25703-7672-4717-9e38-2291d7f037a8","keyword":"基板","originalKeyword":"基板"},{"id":"da4dd6e8-3822-4378-8e4e-5ace60e072ed","keyword":"结温","originalKeyword":"结温"}],"language":"zh","publisherId":"gncl201706036","title":"硅<span style=\"color:red\">氧</span>碳纳米镶嵌复合薄膜的<span style=\"color:red\">氧</span><span style=\"color:red\">空位</span>形成与散热基板封装","volume":"48","year":"2017"},{"abstractinfo":"利用第一性原理对Ag,N,K三种不同族元素掺杂氧化锌的电子结构进行了研究,计算了完整晶胞和存在<span style=\"color:red\">氧</span><span style=\"color:red\">空位</span>缺陷时掺杂晶胞的品格结构、<span style=\"color:red\">氧</span><span style=\"color:red\">空位</span>形成能、态密度及能带结构.<span style=\"color:red\">氧</span><span style=\"color:red\">空位</span>会使受主掺杂的晶格常数及晶胞体积变大;在钾掺杂的晶胞中<span style=\"color:red\">氧</span><span style=\"color:red\">空位</span>的形成能更低,更容易产生<span style=\"color:red\">氧</span><span style=\"color:red\">空位</span>;三种不同的掺杂体系中,Ag掺杂的空穴电导率最高;最后分析了<span style=\"color:red\">氧</span><span style=\"color:red\">空位</span>对三种掺杂体系导电性的影响.","authors":[{"authorName":"郭保智","id":"783aedfc-d261-4ac1-b2d2-17b45fc3a642","originalAuthorName":"郭保智"},{"authorName":"刘永生","id":"da7e30bc-cb0b-4044-b1cb-0877c231c2d2","originalAuthorName":"刘永生"},{"authorName":"武新芳","id":"1b06aea4-0c76-477c-a223-8d7cea7acc51","originalAuthorName":"武新芳"},{"authorName":"房文健","id":"e34dfee3-4b66-4b22-90ce-12a9cfd86545","originalAuthorName":"房文健"},{"authorName":"彭麟","id":"bf5ada6e-0fc9-46ff-a52c-767ca8f37716","originalAuthorName":"彭麟"},{"authorName":"<span style=\"color:red\">高</span>湉","id":"c0ca5011-61e0-4005-bfec-905d73d346d4","originalAuthorName":"高湉"}],"doi":"","fpage":"211","id":"a61da183-4474-4d11-8aa0-bce417beeb60","issue":"1","journal":{"abbrevTitle":"RGJTXB","coverImgSrc":"journal/img/cover/RGJTXB.jpg","id":"57","issnPpub":"1000-985X","publisherId":"RGJTXB","title":"人工晶体学报"},"keywords":[{"id":"307c7e43-5d37-4408-98c7-99e96068a77c","keyword":"ZnO","originalKeyword":"ZnO"},{"id":"363352b9-87d4-401f-b8e6-8f4feff9adff","keyword":"掺杂","originalKeyword":"掺杂"},{"id":"ccffbac4-2c0a-46c3-ad9c-3ad689c1dd92","keyword":"<span style=\"color:red\">氧</span><span style=\"color:red\">空位</span>","originalKeyword":"氧空位"},{"id":"7a91fa04-dbb8-4149-a388-90eb872593f0","keyword":"第一性原理","originalKeyword":"第一性原理"}],"language":"zh","publisherId":"rgjtxb98201401036","title":"ZnO<span style=\"color:red\">氧</span><span style=\"color:red\">空位</span>与掺杂原子相互作用第一性原理研究","volume":"43","year":"2014"},{"abstractinfo":"阐明了电负性理论是经典理论,不能准确判断只有<span style=\"color:red\">氧</span><span style=\"color:red\">空位</span>锐钛矿半导体超胞与取代<span style=\"color:red\">氧</span>掺碳原子和<span style=\"color:red\">氧</span><span style=\"color:red\">空位</span>同时存在的锐钛矿半导体超胞的成键特征,而共价键和混合键是量子效应问题,用多原子系统的Schrdinger方程或电子密度函数理论能完满解释.因此,所有计算都是基于密度泛函理论(DFT)框架下的第一性原理平面波超软赝势方法.研究只有<span style=\"color:red\">氧</span><span style=\"color:red\">空位</span>锐钛矿TiO2的键型与取代<span style=\"color:red\">氧</span>掺碳和<span style=\"color:red\">氧</span><span style=\"color:red\">空位</span>共存的锐钛矿TiO2的键型后发现,由共价键向离子键转化趋势的成键特征,纠正了由共价键向共价键转化的错误结论.","authors":[{"authorName":"侯清玉","id":"4a968a0b-f3d9-4d4a-8f36-00332ac0eb8f","originalAuthorName":"侯清玉"},{"authorName":"张跃","id":"f51cc1e8-ac79-4275-9b18-a0006b2808d7","originalAuthorName":"张跃"},{"authorName":"张涛","id":"4f4765be-9a9d-4bf9-b0ee-4037bd8b1348","originalAuthorName":"张涛"}],"doi":"","fpage":"789","id":"1a72f6b6-217b-4658-9a02-fc937e1f8a39","issue":"5","journal":{"abbrevTitle":"GNCL","coverImgSrc":"journal/img/cover/GNCL.jpg","id":"33","issnPpub":"1001-9731","publisherId":"GNCL","title":"功能材料"},"keywords":[{"id":"b5e71d66-10c3-48ed-a7ff-fb788f7106d2","keyword":"碳掺杂","originalKeyword":"碳掺杂"},{"id":"1eeab3f1-382b-4f31-bc0d-9f8e2f92e0f7","keyword":"<span style=\"color:red\">氧</span><span style=\"color:red\">空位</span>","originalKeyword":"氧空位"},{"id":"92a39a74-5912-48b6-86bc-e2fbd851b47a","keyword":"锐钛矿TiO2","originalKeyword":"锐钛矿TiO2"},{"id":"9c5a7bf1-f877-456d-8b10-c1d17e64127e","keyword":"键型","originalKeyword":"键型"},{"id":"dc5b14d3-5d1c-4d74-8aba-2adb65c23201","keyword":"理论","originalKeyword":"理论"}],"language":"zh","publisherId":"gncl200805025","title":"锐钛矿<span style=\"color:red\">氧</span><span style=\"color:red\">空位</span>与<span style=\"color:red\">氧</span><span style=\"color:red\">空位</span>和碳掺杂两种模型键型转化的理论研究","volume":"39","year":"2008"},{"abstractinfo":"本文利用完全势缀加平面波局域密度泛函近似,按照能量最低原理采用共轭梯度方法,对含铅<span style=\"color:red\">氧</span><span style=\"color:red\">空位</span>对的PbWO4晶体进行结构优化处理.在此基础上,计算了含铅<span style=\"color:red\">氧</span><span style=\"color:red\">空位</span>对的PbWO4晶体的电子结构、复数折射率、介电函数及吸收光谱,并与完整的PbWO4晶体进行了比较.结果表明:PWO晶体中铅<span style=\"color:red\">氧</span><span style=\"color:red\">空位</span>对的存在对PbWO4晶体的光学性质没有显著的影响.","authors":[{"authorName":"刘廷禹","id":"fa7bace8-e8d7-4bce-a6fe-0f9f464aae43","originalAuthorName":"刘廷禹"},{"authorName":"张启仁","id":"d9812a09-8500-4764-9e82-6e07101f24c3","originalAuthorName":"张启仁"},{"authorName":"庄松林","id":"30911a76-a0b0-4076-8bf7-0aec2dbd689b","originalAuthorName":"庄松林"}],"doi":"10.3969/j.issn.1000-985X.2005.03.026","fpage":"500","id":"5804173b-a33e-476a-b16a-c52a6bf41de9","issue":"3","journal":{"abbrevTitle":"RGJTXB","coverImgSrc":"journal/img/cover/RGJTXB.jpg","id":"57","issnPpub":"1000-985X","publisherId":"RGJTXB","title":"人工晶体学报"},"keywords":[{"id":"906164f4-b260-47cd-b586-6421f22bb8ae","keyword":"电子结构","originalKeyword":"电子结构"},{"id":"334d3315-b267-46bd-94bb-10f89557b572","keyword":"光学性质","originalKeyword":"光学性质"},{"id":"c625c027-5357-42a4-a8ba-9cd6db66dc1d","keyword":"PbWO4晶体","originalKeyword":"PbWO4晶体"},{"id":"ac3fa275-3b88-475f-9284-4e4237b79e13","keyword":"铅<span style=\"color:red\">氧</span><span style=\"color:red\">空位</span>对","originalKeyword":"铅氧空位对"}],"language":"zh","publisherId":"rgjtxb98200503026","title":"PbWO4晶体中铅<span style=\"color:red\">氧</span><span style=\"color:red\">空位</span>对对晶体光学性质的影响","volume":"34","year":"2005"},{"abstractinfo":"为探索电子束物理气相沉积(EB-PVD)制备YSZ涂层的显微组织结构特征,采用大功率EB-PVD设备制备了20 μm厚的YSZ涂层.分别利用X射线荧光光谱(XRF)和X射线衍射(XRD)技术分析了涂层的化学成分和物相组成,并进一步采用X射线面探扫描技术对涂层的织构进行了表征.分析结果表明,涂层材料具有典型的立方萤石型结构,且表现出择优取向特征,空气气氛中1273 K退火前后XRD峰位的偏移以及退火后O元素沿断面的<span style=\"color:red\">浓度</span>分布均表明制备过程中在涂层的晶格内形成了额外的<span style=\"color:red\">氧</span><span style=\"color:red\">空位</span>.","authors":[{"authorName":"孟彬","id":"5e0efaac-40ad-4003-8178-acf763b81315","originalAuthorName":"孟彬"},{"authorName":"孙跃","id":"e3ede3df-9e58-41ec-9f7f-f6eeee1816ac","originalAuthorName":"孙跃"},{"authorName":"赫晓东","id":"90e3b323-e898-4af0-8805-0bcbf9ad8e6a","originalAuthorName":"赫晓东"},{"authorName":"李明伟","id":"d8aa275b-c60e-4e79-93ec-310868bc8007","originalAuthorName":"李明伟"}],"doi":"10.3969/j.issn.1005-0299.2007.06.008","fpage":"770","id":"ca32a87f-06c3-40fd-b40c-9b49b212700a","issue":"6","journal":{"abbrevTitle":"CLKXYGY","coverImgSrc":"journal/img/cover/CLKXYGY.jpg","id":"14","issnPpub":"1005-0299","publisherId":"CLKXYGY","title":"材料科学与工艺"},"keywords":[{"id":"a62ae166-0868-4134-a497-24746990bdca","keyword":"电子束物理气相沉积","originalKeyword":"电子束物理气相沉积"},{"id":"3cf73d36-7f97-4356-a385-c7362b9be65c","keyword":"YSZ涂层","originalKeyword":"YSZ涂层"},{"id":"e420a7a9-3420-4604-adba-821eb8037cdf","keyword":"<span style=\"color:red\">氧</span><span style=\"color:red\">空位</span>","originalKeyword":"氧空位"},{"id":"9fdc9fca-c9aa-4284-a458-6b20da28c695","keyword":"织构表征","originalKeyword":"织构表征"},{"id":"c1440dcd-8305-4e35-9f1a-d09ed9be824b","keyword":"面探X射线衍射","originalKeyword":"面探X射线衍射"}],"language":"zh","publisherId":"clkxygy200706008","title":"EB-PVD制备YSZ涂层的<span style=\"color:red\">氧</span><span style=\"color:red\">空位</span>和晶体学织构表征","volume":"15","year":"2007"}],"totalpage":4546,"totalrecord":45453}