典型文献
Two-Layer High-Throughput:Effective Mass Calculations Including Warping
文献摘要：
In this paper,we perform two-layer high-throughput calculations.In the first layer,which involves changing the crystal structure and/or chemical composition,we analyze selected Ⅲ-Ⅴ semiconductors,filled and unfilled skutterudites,as well as rock salt and layered chalcogenides.The second layer searches the full Brillouin zone(BZ)for critical points within 1.5 eV(1 eV=1.602176×10-19 J)of the Fermi level and characterizes those points by computing the effective masses.We introduce several methods to com-pute the effective masses from first principles and compare them to each other.Our approach also includes the calculation of the density-of-states effective masses for warped critical points,where tradi-tional approaches fail to give consistent results due to an underlying non-analytic behavior of the critical point.We demonstrate the need to consider the band structure in its full complexity and the value of complementary approaches to compute the effective masses.We also provide computational evidence that warping occurs only in the presence of degeneracies.
文献关键词：
中图分类号：
作者姓名：
Andrew Supka;Nicholas A.Mecholsky;Marco Buongiorno Nardelli;Stefano Curtarolo;Marco Fornari
作者机构：
Department of Physics&Science of Advanced Materials Program,Central Michigan University,Mount Pleasant,MI 48859,USA;Department of Physics&Vitreous State Laboratory,The Catholic University of America,Washington,DC 20064,USA;Department of Physics&Department of Chemistry,University of North Texas,Denton,TX 76203,USA;Center for Autonomous Materials Design,Duke University,Durham,NC 27708,USA;Department of Mechanical Engineering and Materials Science,Duke University,Durham,NC 27708,USA
文献出处：
引用格式：
[1]Andrew Supka;Nicholas A.Mecholsky;Marco Buongiorno Nardelli;Stefano Curtarolo;Marco Fornari-.Two-Layer High-Throughput:Effective Mass Calculations Including Warping)[J].工程（英文）,2022(03):74-80
A类：
skutterudites,pute,degeneracies
B类：
Two,Layer,High,Throughput,Effective,Mass,Calculations,Including,Warping,this,paper,perform,two,high,throughput,calculations,first,which,involves,changing,crystal,structure,chemical,composition,analyze,selected,semiconductors,unfilled,well,rock,salt,layered,chalcogenides,second,searches,full,Brillouin,zone,BZ,critical,points,within,eV,Fermi,level,characterizes,those,by,computing,effective,masses,We,introduce,several,methods,from,principles,compare,them,each,other,Our,also,includes,density,states,warped,where,tradi,approaches,fail,give,consistent,results,due,underlying,analytic,behavior,demonstrate,need,consider,band,its,complexity,value,complementary,compute,provide,computational,evidence,that,warping,occurs,only,presence
AB值：
0.642965
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