Theoretical Compton profile of diamond, boron nitride and carbon nitride

被引：2

作者：

Aguiar, Julio C. ^{[1
]}

Quevedo, Carlos R. ^{[2
]}

Gomez, Jose M. ^{[2
,3
]}

Di Rocco, Hector O. ^{[4
,5
]}

机构：

[1] Autoridad Regulatoria Nucl, Av Libertador 8250,C1429BNP, Buenos Aires, DF, Argentina

[2] Univ Nacl Asuncion, Fac Ciencias Exactas & Nat, CC1039,Campus Univ San Lorenzo, San Lorenzo, Paraguay

[3] Univ Nacl Asuncion, Fac Politecn, CC2111,Campus Univ San Lorenzo, San Lorenzo, Paraguay

[4] Univ Nacl Ctr Prov Buenos Aires, Fac Ciencias Exactas, Inst Fis Arroyo Seco, Pinto 399, RA-7000 Tandil, Argentina

[5] Consejo Nacl Invest Cient & Tecn, Buenos Aires, DF, Argentina

来源：

PHYSICA B-CONDENSED MATTER | 2017年 / 521卷

关键词：

Compton profile; Generalized gradient approximation; Diamond; Boron nitride and Carbon nitride; ELECTRON MOMENTUM DENSITY; GENERALIZED GRADIENT APPROXIMATION; STRUCTURAL-PROPERTIES; HARTREE-FOCK; BETA-C3N4; BETA-SI3N4; GRAPHITE; EXCHANGE; SOLIDS; BN;

D O I：

10.1016/j.physb.2017.07.016

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

In the present study, we used the generalized gradient approximation method to determine the electron wave functions and theoretical Compton profiles of the following super-hard materials: diamond, boron nitride (hBN), and carbon nitride in its two known phases: beta C3N4 and gC(3)N(4). In the case of diamond and h-BN, we compared our theoretical results with available experimental data. In addition, we used the Compton profile results to determine cohesive energies and found acceptable agreement with previous experiments.

引用

页码：361 / 364

页数：4

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