,Electronic structures and optical properties of HfO2-TiO2 alloys studied by first-principles GGA +

来源 :中国物理B(英文版) | 被引量 : 0次 | 上传用户:xiaoxiao_666
下载到本地 , 更方便阅读
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
论文部分内容阅读
The phase diagram of HfO2-TiO2 system shows that when Ti content is less than 33.0 mol%,HfO2-TiO2 system is monoclinic;when Ti content increases from 33.0 mol% to 52.0 mol%,it is orthorhombic;when Ti content reaches more than 52.0 mol%,it presents rutile phase.So,we choose the three phases of HfO2-TiO2 alloys with different Ti content values.The electronic structures and optical properties of monoclinic,orthorhombic and rutile phases of HfO2-TiO2 alloys are obtained by the first-principles generalized gradient approximation (GGA) + U approach,and the effects of Ti content and crystal structure on the electronic structures and optical properties of HfO2-TiO2 alloys are investigated.By introducing the Coulomb interactions of 5d orbitals on Hf atom (U1d),those of 3d orbitals on Ti atom (U2d),and those of 2p orbitals on O atom (Up) simultaneously,we can improve the calculation values of the band gaps,where U1d,U2d,and Up values are 8.0 eV,7.0 eV,and 6.0 eV for both the monoclinic phase and orthorhombic phase,and 8.0 eV,7.0 eV,and 3.5 eV for the rutile phase.The electronic structures and optical properties of the HfO2-TiO2 alloys calculated by GGA + U1d (U1d =8.0 eV) + U2d (U2d =7.0 eV) + UP (Up =6.0 eV or 3.5 eV) are compared with available experimental results.
其他文献
水稻杂交育种,杂种后代主要是在单本栽条件下进行选择的。但是,产量鉴定及实际生产,则主要是在丛栽条件下评定的。闵绍楷等通过15个早籼品种在单本栽与丛栽条件下的比较试验
Localized surface plasmonic resonance has attracted extensive attention since it allows for great enhancement of local field intensity on the nanoparticle surfa
The separated silicon-vacancy (SiV) photoluminescent diamond particles were synthesized on a silica optical fiber by hot filament chemical vapor deposition (HFC
Nonlinear interaction between tearing modes (TM) and slab ion-temperature-gradient (ITG) modes is numerically investigated by using a Landau fluid model.It is o
Thermoelectric materials have aroused widespread conce due to their unique ability to directly convert heat to elec-tricity without any moving parts or noxious
1999年11月11日下午,由广东省图书馆学会学术委员会主办的“中国图书馆学研究五十年回 眸”学术沙龙,在华南师范大学图书馆举行。学术沙龙由学术委员会主任乔好勤教授主持,省学会会长程
Large threshold voltage and small on-state current are the main limitations of the normal tunneling field effect tran-sistor (TFET). In this paper, a novel TFET
遗传工程水稻单季亩产高由湖南省农业大学专家培育的遗传工程水稻。是应用外源基因浸胚导入技术,将玉米基因导入水稻进行多代定向选育而成的水稻新品种。云南省永胜县1994年早造试
在很早的图书馆学教科书中论述到图书馆的社会职能时言必称“教育职能”。今天,在即将跨入知识经济时代之际,图书馆的教育职能不仅不应削弱,而且要大大强化。笔者认为,迎接知识经