Theoretical Study on Electronic Band Structureand Physical Properties if Ternary Compounds
三元化合物电子能带结构及物理性质的理论研究
基本信息
- 批准号:04640339
- 负责人:
- 金额:$ 1.34万
- 依托单位:
- 依托单位国家:日本
- 项目类别:Grant-in-Aid for General Scientific Research (C)
- 财政年份:1992
- 资助国家:日本
- 起止时间:1992 至 1993
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
Electronic vand strucurures and total energies are calculated for intercalated compounds A_xTiS_2 (A = transition-metals, silver, and alkaline metals) and trnary intermetallic compounds Mn_2Sb, Mn_3GaC, and Fe_7Se_8 by using the LAPW method.1. A_xTiS_2 (A = transition-metals, silver, and alkaline metals) For the silver-intercalated compound Ag_x TiS_2 the selectronic states of silver atoms hybridize strongly with those of the host material, but a cohesive energy gain due to the hybrideization is rather small. On the other hand, the alkaline metal atoms only donate electrons to the host material. The chemical bonds between guest atoms and the host material are relatively weak for Ag_xTiS_2 and the alkline-metal-intercalated compounds compared with the transition-metal-intercalated compounds. From the total energy calculation it is confirmed that the ABC-stacking structure is more stable than the AB-stacking is favorable for Ag_xTiS_2.2. Ternary intermetallic compounds Mn_2Sb, Mn_3GaC, and Fe_7Se_8 (1) Mn_2Sb : From the total energies calculated as a function of the lattice constants, a and c, it is found that the ferrimagnetic state is more stable than the antiferromagnetic state. The evaluated value of the linear compressibility along the a-axis is larger than that along the c-axis. (2) Mn_3GaC : It is found that both the magnitude of the magnetic moment at each maganese site and its volume dependence are larger for the antiferromagnetic state than those for the ferromagnetic state. Further, the antiferromagnetic phase becomes more stable than the ferromagneric state in larger volume side. (39 Fe_7Se_8 : In the ferrimagnetic state, the magnetic moments at crystallographically inequivalent iron sites have almost the same values with each other. The photoemission and the optical conductivity spectra clculated from the electronic density of states are in good correspondence with the observations.
用LAPW方法计算了插层化合物A_xTiS_2(A =过渡金属、银和碱金属)和三元金属间化合物Mn_2Sb、Mn_3GaC和Fe_7Se_8的电子结构和总能量. A_xTiS_2(A =过渡金属、银和碱金属)对于银插层化合物Ag_xTiS_2,银原子的选择电子态与主体材料的选择电子态强烈杂化,但由于杂化而产生的内聚能增益相当小。另一方面,碱金属原子仅向主体材料提供电子。与过渡金属插层化合物相比,Ag_xTiS_2和碱金属插层化合物的客体原子与主体材料之间的化学键相对较弱。从总能量计算中证实了ABC堆积结构比AB堆积结构更稳定,有利于Ag_xTiS_2。三元金属间化合物Mn_2Sb、Mn_3GaC和Fe_7Se_8(1)Mn_2Sb:从计算的总能量作为晶格常数a和c的函数,发现亚铁磁态比反铁磁态更稳定。沿沿着a轴的线性压缩率的评估值大于沿沿着c轴的线性压缩率的评估值。(2)Mn_3GaC:结果表明,反铁磁态的各锰位磁矩的大小及其体积依赖性均大于铁磁态。此外,反铁磁相变得比铁磁态更稳定,在较大的体积侧。(39 Fe_7Se_8:在亚铁磁状态下,晶体学上不等价的铁位置处的磁矩彼此具有几乎相同的值。由电子态密度计算得到的光电导谱和光电导谱与观测结果符合较好。
项目成果
期刊论文数量(102)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
N.Suzuki: "Pressure Effects on Electronic Structure and Magnetism of Cu_2Sb-Type Compound Mn_2Sb" Jpn.J.Appl.Phys.Suppl.32-3. 169-171 (1993)
N.Suzuki:“压力对 Cu_2Sb 型化合物 Mn_2Sb 的电子结构和磁性的影响”Jpn.J.Appl.Phys.Suppl.32-3。
- DOI:
- 发表时间:
- 期刊:
- 影响因子:0
- 作者:
- 通讯作者:
M.Shirai: "Electronic Structure and Ferro-Antiferro Transition in Cubic Perovskite Compound Mn_3GaC" Jpn.J.Appl.Phys.Suppl.32-3. 174-176 (1993)
M.Shirai:“立方钙钛矿化合物 Mn_3GaC 中的电子结构和铁反铁转变”Jpn.J.Appl.Phys.Suppl.32-3。
- DOI:
- 发表时间:
- 期刊:
- 影响因子:0
- 作者:
- 通讯作者:
N.Suzuki: "RKKY Interaction in Transition-Metal Intercalation Compounds of 1T-Type TiS_2" Jpn.J.Appl.Phys.Suppl.32-3. 201-202 (1993)
N.Suzuki:“1T 型 TiS_2 过渡金属插层化合物中的 RKKY 相互作用”Jpn.J.Appl.Phys.Suppl.32-3。
- DOI:
- 发表时间:
- 期刊:
- 影响因子:0
- 作者:
- 通讯作者:
H.Ikeda: "Electronic Structure and Magnetic and Optical Properties of NiAs-Type Transition-Metal Chalcogenides MX(M=Fe,Co;X=S,Se)" Jpn.J.Appl.Phys.Suppl.32-3. 203-205 (1993)
H.Ikeda:“NiAs型过渡金属硫属化物MX(M=Fe,Co;X=S,Se)的电子结构和磁光学性质”Jpn.J.Appl.Phys.Suppl.32-3。
- DOI:
- 发表时间:
- 期刊:
- 影响因子:0
- 作者:
- 通讯作者:
N.Suzuki: "Bands,Bonds and Magnetism of Intercalation Compounds of Transition-Metal Dichalcogenides." Recent Adv.in Mag.of Trans.Metal Compounds. 179-192 (1993)
N.Suzuki:“过渡金属二硫化物插层化合物的能带、键和磁性。”
- DOI:
- 发表时间:
- 期刊:
- 影响因子:0
- 作者:
- 通讯作者:
{{
item.title }}
{{ item.translation_title }}
- DOI:
{{ item.doi }} - 发表时间:
{{ item.publish_year }} - 期刊:
- 影响因子:{{ item.factor }}
- 作者:
{{ item.authors }} - 通讯作者:
{{ item.author }}
数据更新时间:{{ journalArticles.updateTime }}
{{ item.title }}
- 作者:
{{ item.author }}
数据更新时间:{{ monograph.updateTime }}
{{ item.title }}
- 作者:
{{ item.author }}
数据更新时间:{{ sciAawards.updateTime }}
{{ item.title }}
- 作者:
{{ item.author }}
数据更新时间:{{ conferencePapers.updateTime }}
{{ item.title }}
- 作者:
{{ item.author }}
数据更新时间:{{ patent.updateTime }}
SUZUKI Naoshi其他文献
SUZUKI Naoshi的其他文献
{{
item.title }}
{{ item.translation_title }}
- DOI:
{{ item.doi }} - 发表时间:
{{ item.publish_year }} - 期刊:
- 影响因子:{{ item.factor }}
- 作者:
{{ item.authors }} - 通讯作者:
{{ item.author }}
{{ truncateString('SUZUKI Naoshi', 18)}}的其他基金
Theoretical study on peculiar structural transition and superconductivity of elements under high pressures
高压下元素奇特结构转变与超导理论研究
- 批准号:
22340106 - 财政年份:2010
- 资助金额:
$ 1.34万 - 项目类别:
Grant-in-Aid for Scientific Research (B)
Novel Theory of Effective Many-Electron Systems based on the Density Functional Theory
基于密度泛函理论的有效多电子系统新理论
- 批准号:
17064006 - 财政年份:2005
- 资助金额:
$ 1.34万 - 项目类别:
Grant-in-Aid for Scientific Research on Priority Areas
First-Principles Study on Non-Collinear Magnetic States and Magneto-Strain Effects
非共线磁态和磁应变效应的第一性原理研究
- 批准号:
12640349 - 财政年份:2000
- 资助金额:
$ 1.34万 - 项目类别:
Grant-in-Aid for Scientific Research (C)
Thoretical Study on Electronic Structures and Pressure-Induced Composite Phase Transitions of Solid Oxygen
固氧电子结构与压力诱导复合相变的理论研究
- 批准号:
09640433 - 财政年份:1997
- 资助金额:
$ 1.34万 - 项目类别:
Grant-in-Aid for Scientific Research (C)
Thoretical Study on First-principles Calculation of Lattice Dynamics and Pressure-Induced Superconductivity
晶格动力学和压感超导第一性原理计算的理论研究
- 批准号:
06640476 - 财政年份:1994
- 资助金额:
$ 1.34万 - 项目类别:
Grant-in-Aid for Scientific Research (C)
Theoretical Study of Surface Electronic States of Layered Transition-Metal Dichalcogenides and Scanning Tunneling Spectroscopy
层状过渡金属二硫属化物表面电子态理论研究及扫描隧道光谱
- 批准号:
63540250 - 财政年份:1988
- 资助金额:
$ 1.34万 - 项目类别:
Grant-in-Aid for General Scientific Research (C)
Electronic Band Structures and Physical Properties of Intercalation Compounds of Transition-Metal Dichalcogenides
过渡金属二硫化物插层化合物的电子能带结构和物理性质
- 批准号:
61540235 - 财政年份:1986
- 资助金额:
$ 1.34万 - 项目类别:
Grant-in-Aid for General Scientific Research (C)
相似海外基金
Fabrication and activity evaluation of electrode catalysts with intermetallic compound nanoclusters uniformly supported on organic molecular substrates
有机分子基底均匀负载金属间化合物纳米团簇电极催化剂的制备及活性评价
- 批准号:
21K18939 - 财政年份:2021
- 资助金额:
$ 1.34万 - 项目类别:
Grant-in-Aid for Challenging Research (Exploratory)
Science of hydrogen solid solution state in B2 type intermetallic compound and its application to hydrogen permeable alloy for low operative temperature
B2型金属间化合物中氢固溶态科学及其在低温透氢合金中的应用
- 批准号:
19H02454 - 财政年份:2019
- 资助金额:
$ 1.34万 - 项目类别:
Grant-in-Aid for Scientific Research (B)
Improvement of ORR with optimization of d-band center of Pt-based ordered intermetallic compound catalysts
通过优化 Pt 基有序金属间化合物催化剂 d 带中心来提高 ORR
- 批准号:
19K05657 - 财政年份:2019
- 资助金额:
$ 1.34万 - 项目类别:
Grant-in-Aid for Scientific Research (C)
Investigation of intermetallic compound formation,Kirkendall void nucleation and failure in solder joints
研究金属间化合物的形成、柯肯达尔空洞成核和焊点失效
- 批准号:
265705691 - 财政年份:2015
- 资助金额:
$ 1.34万 - 项目类别:
Research Grants
Investigation of rapid abnormal growth mechanism of intermetallic compound during dissimilar friction stir welding and establishment of its control method
异种材料搅拌摩擦焊金属间化合物快速异常生长机理研究及控制方法建立
- 批准号:
15K18225 - 财政年份:2015
- 资助金额:
$ 1.34万 - 项目类别:
Grant-in-Aid for Young Scientists (B)
Development of active electrode catalysts with interactions between intermetallic compound-metal oxide-carbon
金属间化合物-金属氧化物-碳相互作用的活性电极催化剂的开发
- 批准号:
26870093 - 财政年份:2014
- 资助金额:
$ 1.34万 - 项目类别:
Grant-in-Aid for Young Scientists (B)
Preparation and characterization of intermetallic compound nanoparticles to create novel catalysts having high performance.
金属间化合物纳米粒子的制备和表征,以创造具有高性能的新型催化剂。
- 批准号:
23360353 - 财政年份:2011
- 资助金额:
$ 1.34万 - 项目类别:
Grant-in-Aid for Scientific Research (B)
Enhancement of ductility in B2-type intermetallic compound with martensitic transformation
通过马氏体转变增强 B2 型金属间化合物的延展性
- 批准号:
21760521 - 财政年份:2009
- 资助金额:
$ 1.34万 - 项目类别:
Grant-in-Aid for Young Scientists (B)
Study on Phase Stability of GCP Intermetallic Compound Co_3X
GCP金属间化合物Co_3X的相稳定性研究
- 批准号:
19860013 - 财政年份:2007
- 资助金额:
$ 1.34万 - 项目类别:
Grant-in-Aid for Young Scientists (Start-up)
Intermetallic compound sub-terahertz band wave absorber with giant planer magnetocrystalline anisotropy
具有巨平面磁晶各向异性的金属间化合物亚太赫兹波吸收体
- 批准号:
18560312 - 财政年份:2006
- 资助金额:
$ 1.34万 - 项目类别:
Grant-in-Aid for Scientific Research (C)