Calibration of 57Fe Mössbauer constants by first principles
Author:
Affiliation:
1. Dipartimento di Chimica and Centre of Excellence NIS (Nanostructured Interfaces and Surfaces)
2. Università degli Studi di Torino
3. I-10125 Torino
4. Italy
Abstract
Ab initio periodic esimate of Mössbauer isomer shift and quadrupolar moment for iron: hybrid functional approach in a GTO basis set.
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2016/CP/C5CP07882B
Reference51 articles.
1. Prediction and interpretation of the 57Fe isomer shift in Mössbauer spectra by density functional theory
2. Performance of Nonrelativistic and Quasi-Relativistic Hybrid DFT for the Prediction of Electric and Magnetic Hyperfine Parameters in 57Fe Mössbauer Spectra
3. Calibration of the isomer shift for the14.4−keVtransition inFe57using the full-potential linearized augmented plane-wave method
4. Calibration of Modern Density Functional Theory Methods for the Prediction of 57Fe Mössbauer Isomer Shifts: Meta-GGA and Double-Hybrid Functionals
Cited by 13 articles. 订阅此论文施引文献 订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献
1. Calculation of electric field gradients with the exact two-component (X2C) quasi-relativistic method and its local approximations;Physical Chemistry Chemical Physics;2024
2. On the specialization of Gaussian basis sets for core-dependent properties;The Journal of Chemical Physics;2023-08-08
3. Accurate 57Fe Mössbauer Parameters from General Gaussian Basis Sets;Journal of Chemical Theory and Computation;2021-11-22
4. 57Fe Mössbauer isomer shift of pure iron and iron oxides at high pressure—An experimental and theoretical study;The Journal of Chemical Physics;2021-06-07
5. The CRYSTAL code, 1976–2020 and beyond, a long story;The Journal of Chemical Physics;2020-05-29
1.学者识别学者识别
2.学术分析学术分析
3.人才评估人才评估
"同舟云学术"是以全球学者为主线，采集、加工和组织学术论文而形成的新型学术文献查询和分析系统，可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容，当前同舟云学术共收录了国内外主流学术期刊6万余种，收集的期刊论文及会议论文总量共计约1.5亿篇，并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询！咨询电话：010-8811{复制后删除}0370
www.globalauthorid.com
TOP
Copyright © 2019-2024 北京同舟云网络信息技术有限公司 京公网安备11010802033243号 京ICP备18003416号-3