Novel Tetragonal Boron Pnictides BX (X = N, P, As, Sb, Bi) with Square B2X2 Motifs from Crystal Chemistry and First Principles
Abstract
:1. Introduction
2. Computational Framework
3. Crystal Chemistry
3.1. Developing Binary Equiatomic Compounds
3.2. Projection of the Charge Density
4. Results and Discussion
4.1. Mechanical Properties from Elastic Constants
4.2. Equations of State
4.3. Dynamic and Thermodynamic Properties from the Phonons
4.4. Electronic Band Structures
5. Conclusions
Author Contributions
Funding
Data Availability Statement
Conflicts of Interest
References
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crb C8 I4/mmm (No. 139) | crb (C1)4(C2)4 P42/mnm (No. 136) | |
---|---|---|
a, Å | 4.3665 | 4.3662 |
c, Å | 2.5045 | 2.5048 |
Vcell, Å3 | 47.75 | 47.75 |
Density, g/cm3 | 3.34 | 3.34 |
Atomic positions | C (8h) 0.6803, x, 0.0 | C1 (4g) 0.3197, −x, 0.0 C2 (4f) 0.6803, x, 0.0 |
Bond lengths, Å | 1.519 and 1.574 Å | 1.519 and 1.574 Å |
Angles (deg.) | ∠C-C-C = 90° (within the square) ∠C-C-C = 110.96° (along z direction) | ∠C-C-C = 90° (within the square) ∠C-C-C = 110.96° (along z direction) |
Etotal, eV | −71.33 | −71.33 |
Etotal/atom, eV | −2.32 | −2.32 |
BN | BP | BAs | BSb | BBi | |
---|---|---|---|---|---|
P42/mnm (No. 136) | |||||
a, Å | 4.398 | 5.558 | 5.894 | 6.453 | 6.764 |
c, Å | 2.538 | 3.199 | 3.392 | 3.723 | 3.900 |
Vcell, Å3 | 49.11 | 98.88 | 117.83 | 155.01 | 178.43 |
Shortest bond length, Å | d(B-N) = 1.53 | d(B-P) = 1.95 | d(B-As) = 2.06 | d(B-Sb) = 2.31 | d(B-Bi) = 2.38 |
Angles (deg.) | ∠BNB = 85.76 ∠NBN = 112.44 | ∠BPB = 90.73 ∠PBP = 113.59 | ∠BAsB = 91. 23 ∠AsBAs = 113.50 | ∠BSbB = 91.36 ∠SbBSb = 110.49 | ∠BBiB = 91. 79 ∠BiBBi = 110.28 |
Atomic positions | B(4g) 0.3258, −x, 0 N(4i) 0.6875, x, 0 | B(4g) 0.3217, −x, 0 P(4i) 0.6806, x, 0 | B(4g) 0.323, −x, 0 As(4i) 0.681, x, 0 | B(4g) 0.3229, −x, 0 Sb(4i) 0.6814, x, 0 | B(4g) 0.3238, −x, 0 Bi(4i) 0.6818, x, 0 |
Etotal, eV | −68.86 | −50.51 | −45.293 | −39.45 | −35.05 |
Ecoh/FU, eV | −5.12 | −2.13 | −1.52 | −0.60 | −0.053 |
(zinc-blende) | −5.32 | −2.39 | −1.57 | −0.70 | −0.60 |
C11 | C12 | C13 | C33 | C44 | C66 | |
---|---|---|---|---|---|---|
C8 | 949 | 234 | 59 | 1202 | 323 | 450 |
BN | 757 | 174 | 114 | 988 | 239 | 336 |
BP | 215 | 165 | 48 | 403 | 83 | 135 |
BAs | 242 | 71 | 40 | 317 | 77 | 104 |
BSb | 171 | 60 | 38 | 228 | 58 | 69 |
BBi | 117 | 48 | 31 | 155 | 40 | 45 |
HV | B | GV | EV | ν | KIc * | |||||
---|---|---|---|---|---|---|---|---|---|---|
MO * | CN † | T ‡ | LO § | B0 ‡ | BV | |||||
GPa | MPa·m½ | |||||||||
C8 | 67 | 60 | 93 | 85 | 423 | 423 | 402 | 916 | 0.139 | 7.1 |
BN | 43 | 42 | 53 | 48 | 363 | 367 | 303 | 713 | 0.177 | 6.0 |
BP | 10 | 15 | 28 | 24 | 173 | 151 | 98 | 242 | 0.232 | 1.4 |
BAs | 12 | 18 | 22 | 20 | 135 | 123 | 95 | 226 | 0.192 | 1.3 |
BSb | 8 | 12 | 17 | 3 | 101 | 94 | 66 | 160 | 0.215 | 0.8 |
BBi | 5 | 8 | 13 | 2 | 82 | 68 | 44 | 108 | 0.235 | 0.5 |
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Matar, S.F.; Solozhenko, V.L. Novel Tetragonal Boron Pnictides BX (X = N, P, As, Sb, Bi) with Square B2X2 Motifs from Crystal Chemistry and First Principles. Crystals 2024, 14, 359. https://doi.org/10.3390/cryst14040359
Matar SF, Solozhenko VL. Novel Tetragonal Boron Pnictides BX (X = N, P, As, Sb, Bi) with Square B2X2 Motifs from Crystal Chemistry and First Principles. Crystals. 2024; 14(4):359. https://doi.org/10.3390/cryst14040359
Chicago/Turabian StyleMatar, Samir F., and Vladimir L. Solozhenko. 2024. "Novel Tetragonal Boron Pnictides BX (X = N, P, As, Sb, Bi) with Square B2X2 Motifs from Crystal Chemistry and First Principles" Crystals 14, no. 4: 359. https://doi.org/10.3390/cryst14040359