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5篇 您的检索式：作者名="Mann BL"

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		题名	作者	年代	出处	被引量
	1	CLostridial bacteremia In the community hospital显示文摘	Haddy RI NadKarmi DD Mann BL	2000	Scand J Infect Dis2000，32，8：	1
	2	Effect of nitroprusside on regional myocardial blood flow in coronary artery disease显示文摘	Mann T Cohen PF Holman BL	1978	Circulation1978，57，：	1
	3	Acute upregulation of COX-2 by renal stenosis显示文摘	Mann B Hartner A Jensen BL	2001	AM J Physiol Renal Physiol2001，280，1：	1
	4	Progression of kidney dysfunction in the community-dwelling elderly显示文摘	Hemmelgarn Bl Zhang J Manns BJ et aI	2006	Kidney Int2006，69，12：	1
	5	The AiiDA-KKR plugin and its application to highthroughput impurity embedding into a topological insulator显示文摘The ever increasing availability of supercomputing resources led computer-based materials science into a new era of highthroughput calculations.Recently,Pizzi et al.introduced the AiiDA framework that provides a way to automate calculations while allowing to store the full provenance of complex workflows in a database.We present the development of the AiiDA-KKR plugin that allows to perform a large number of ab initio impurity embedding calculations based on the relativistic full-potential Korringa-Kohn-Rostoker Green function method.The capabilities of the AiiDA-KKR plugin are demonstrated with the calculation of several thousand impurities embedded into the prototypical topological insulator Sb2Te3.The results are collected in the JuDiT database which we use to investigate chemical trends as well as Fermi level and layer dependence of physical properties of impurities.This includes the study of spin moments,the impurity’s tendency to form in-gap states or its effect on the charge doping of the hostcrystal.These properties depend on the detailed electronic structure of the impurity embedded into the host crystal which highlights the need for ab initio calculations in order to get accurate predictions.	Philipp Rüßmann Fabian Bertoldoand Stefan Blügel	2021	npj Computational Materials2021，，1：	0

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