CIFICEN   24414
CENTRO DE INVESTIGACIONES EN FISICA E INGENIERIA DEL CENTRO DE LA PROVINCIA DE BUENOS AIRES
Unidad Ejecutora - UE
artículos
Título:
THEORETICAL COMPTON PROFILE OF DIAMOND, BORON NITRIDE AND CARBON NITRIDE
Autor/es:
DI ROCCO, HECTOR OSCAR; JULIO C. AGUIAR
Revista:
PHYSICA B - CONDENSED MATTER
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Lugar: Amsterdam; Año: 2017 vol. 521 p. 361 - 364
ISSN:
0921-4526
Resumen:
In the present study,we use dthe generalized gradient approximation(GGA) method to determine the electron wave functions and theoretical Compton profiles of the following super-hardmaterials: diamond,boron nitride(h-BN), and carbon nitride in its two known phases:βC3N4 and gC3N4. In the case of diamond and h-BN,we compared our theoretical results with available experiments data and found good agreement. In addition,we used Compton profile results to determine cohesive energies and found acceptable agreement with the experiment.