Theoretical investigation of the electronic and magnetic properties of TM (TM=Ti, V, and Cr)-doped w-BN compound

Jiménez, Gladys Casiano; López, César Ortega; R, Miguel J. Espitia

doi:10.1016/j.jmmm.2015.11.031

Cited by 11 publications

(2 citation statements)

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“…Besides wurtzite and sphalerite structure types, the doped Al 1− x B x N system was investigated inside of possible diamond‐like novel BN allotrope adopting Pmn 2 1 space group 117 . The magnetic and electronic properties of the wurtzite BN doped with Ti, V, and Cr atoms are investigated using theoretical methods 100,102 . Most of these studies are focusing on one particular structure type adopted either in the AlN or BN system, whereas the present study shows the first‐principles investigation of Al x B 1− x N solid solutions for x = 1, .875, .75, and .625, and the influence of the composition change for the wurtzite, the 5–5 (or the h ‐BN), the sphalerite, and the rock salt structure type.…”

Section: Discussionmentioning

confidence: 99%

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Novel boron‐rich aluminum nitride advanced ceramic materials

Zagorac

Fonović

et al. 2022

Int J Applied Ceramic Tech

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Aluminum nitride (AlN) and boron nitride (BN) are well‐known ceramic materials with numerous valuable properties, whereas recently there is a growing field of research on the AlN/BN advanced ceramic materials. Here, we present a study on boron‐rich AlN, structural and electronic properties, and structure–property relationship. Several AlxB1−xN solid solutions (x = 1, .875, .75, and .625) have been investigated, and structure optimization has been performed for four different structure types: h‐BN, wurtzite, sphalerite, and rock salt. First‐principles calculations were performed using hybrid B3LYP functional. New modifications and compounds have been predicted as a function of boron concentration in AlN, and especially, interesting phase transitions were found at extreme pressure conditions. Electronic properties and band structures were computed, and the possibility for bandgap tuning has been discovered. The present study, and especially the structure–property relationship, gives new possibilities for bandgap engineering in boron‐rich AlN electroceramic materials.

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Section: Discussionmentioning

confidence: 99%

“…Furthermore, previous research considered doping of AlN with Ti, 96 co‐doping with Y and Nb, 97 and doping with Nb 98 and Si 99 . On another hand, the solid solution of BN was also considered doped with V, 100 Ti, Mn, Fe, 101 and Cr 102 and was investigated theoretically.…”

Section: Discussionmentioning

confidence: 99%