Comparison between cluster and supercell approaches: the case of defects in diamond
Author:
Publisher
Springer Science and Business Media LLC
Subject
Physical and Theoretical Chemistry
Link
http://link.springer.com/content/pdf/10.1007/s00214-017-2071-5.pdf
Reference62 articles.
1. Grimes RW, Catlow CRA, Shluger L (1992) Quantum mechanical cluster calculations in solid state studies. WorldScientific, Singapore
2. Bagus PS, Pacchioni G, Parmigiani F (1993) Final state effects for the core-level XPS spectra of NIO. Chem Phys Lett 207(4):569–574
3. Barandiarán Z, Seijo L (1988) The ab-initio model potential representation of the crystalline environment. Theoretical study of the local distortion on NaCl: Cu+. J Chem Phys 89(9):5739–5746
4. Li LH, Lowther JE (1996) Lattice relaxation at vacancy aggregates in diamond. Phys Rev B 53:11277–11280
5. Mainwood A (1978) Relaxation about the vacancy in diamond. J Phys C Solid State Phys 11(13):2703
Cited by 21 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. Electrocatalytic Performance of 2D Monolayer WSeTe Janus Transition Metal Dichalcogenide for Highly Efficient H2 Evolution Reaction;Langmuir;2024-07-12
2. Mechanistic understanding of efficient electrocatalytic hydrogen evolution reaction on a 2D monolayer WSSe Janus transition metal dichalcogenide;Molecular Systems Design & Engineering;2023
3. Accelerating all-electron ab initio simulation of raman spectra for biological systems;Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis;2021-11-13
4. Extreme-scale ab initio quantum raman spectra simulations on the leadership HPC system in China;Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis;2021-11-13
5. Interactions of noxious molecules on a single gold atom decorated an ultra-small carbon nanotube: A density functional theory study;Sensors and Actuators A: Physical;2021-11
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