First-principles prediction of a novel superhard orthorhombic carbon allotrope with large bandgap
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OpenAlex topics: Boron and Carbon Nanomaterials Research · Graphene research and applications · Fullerene Chemistry and Applications
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References (54)
Show source-provided references
1. Hirsch A (2010) The era of carbon allotropes. Nat Mater 9:868–87110.1038/nmat2885 ↗
2. Balaban AT (1989) Carbon and its nets. Comput Math Appl 17:397–41610.1016/0898-1221(89)90170-3 ↗
3. Kroto HW, Heath JR, Obrien SC, Curl RF, Smaliey RE (1985) C$$60$$: Buckminsterfullerene. Nature 318:162–16310.1038/318162a0 ↗
4. Iijima S (1991) Helical microtubules of graphitic carbon. Nature 354:56–5810.1038/354056a0 ↗
5. Novoselov KS, Geim AK, Morozov SV, Jiang D, Zhang Y, Dubonos SV IV, Grigorieva Firsov AA (2004) Electric field effect in atomically thin carbon films. Science 306:666–66910.1126/science.1102896 ↗
6. Furthmüller J, Hafner J, Kresse G (1994) Ab initio calculation of the structural and electronic properties of carbon and boron nitride using ultrasoft pseudopotentials. Phys Rev B 50:15606–1562210.1103/PhysRevB.50.15606 ↗
7. Occelli F, Loubeyre P, Letoullec R (2003) Properties of diamond under hydrostatic pressures up to 140 GPa. Nat Mater 2:151–15410.1038/nmat831 ↗
8. Diederich F, Kivala M (2010) All-carbon scaffolds by rational design. Adv Mater 22:803–81210.1002/adma.200902623 ↗
9. Wang JT, Chen CF, Wang DS, Mizuseki H, Kawazoe Y (2010) Phase stability of carbon clathrates at high pressure. J Appl Phys 107:06350710.1063/1.3359682 ↗
10. Sheng XL, Yan QB, Ye F, Zheng QR, Su G (2011) T-carbon: a novel carbon allotrope. Phys Rev Lett 106:15570310.1103/PhysRevLett.106.155703 ↗
11. Niu CY, Wang XQ, Wang JT (2014) $$K6$$ carbon: a metallic carbon allotrope in $$sp3$$ bonding networks. J Chem Phys 140:05451410.1063/1.4864109 ↗
12. Karthik PS, Himaja AL, Singh SP (2014) Carbon-allotropes: synthesis methods, applications and future perspectives. Carbon Lett 15:219–23710.5714/CL.2014.15.4.219 ↗
13. Zhao CX, Niu CY, Qin ZJ, Ren XY, Wang JT, Cho JH, Jia Y (2016) $$H18$$ carbon: a new metallic phase with $$sp2$$–$$sp3$$ hybridized bonding network. Sci Rep 6:2187910.1038/srep21879 ↗
14. Li ZZ, Lian CS, Xu J, Xu LF, Wang JT, Chen CF (2015) Computational prediction of body-centered cubic carbon in an all-six-member ring configuration. Phys Rev B 91:21410610.1103/PhysRevB.91.214106 ↗
15. Wang JQ, Zhao CX, Niu CY, Sun Q, Jia Y (2016) C$$20$$-T carbon: a novel superhard $$sp3$$ carbon allotrope with large cavities. J Phys Condens Matter 28:47540210.1088/0953-8984/28/47/475402 ↗
16. Wei Q, Zhao CY, Zhang MG, Yan HY, Zhou YJ, Yao RH (2018) A new superhard carbon allotrope: orthorhombic C20. Phys Lett A 382:1685–168910.1016/j.physleta.2018.04.024 ↗
17. Wang JT, Chen C, Mizuseki H (2020) Body centered cubic carbon BC14: an all-bonded full-fledged pentadiamond. Phys Rev B 102:18410610.1103/PhysRevB.102.184106 ↗
18. Zhang S, Wang Q, Chen X, Jena P (2013) Stable three-dimensional metallic carbon with interlocking hexagons. Proc Natl Acad Sci 110:18809–1881310.1073/pnas.1311028110 ↗
19. Su H, Lai Z, Kan E, Zhu X (2020) CP-C20, a new metallic cubic carbon allotrope with an $$sp2$$ network. J Solid State Chem 283:12113610.1016/j.jssc.2019.121136 ↗
20. Wei Q, Zhang Q, Yan H, Zhang M, Wei B (2018) A new tetragonal superhard metallic carbon allotrope. J Alloys Compd 769:347–35210.1016/j.jallcom.2018.07.352 ↗
21. Zhang M, Liu H, Du Y, Zhang X, Wang Y, Li Q (2013) Orthorhombic C32: a novel superhard $$sp3$$ carbon allotrope. Phys Chem Chem Phys 15:14120–1412510.1039/c3cp51746b ↗
22. Zhu Q, Zeng Q, Oganov AR (2012) Systematic search for low-enthalpy $$sp3$$ carbon allotropes using evolutionary metadynamics. Phys Rev B 85:20140710.1103/PhysRevB.85.201407 ↗
23. Jo JY, Kim BG (2012) Carbon allotropes with triple bond predicted by first-principle calculation: triple bond modified diamond and T-carbon. Phys Rev B 86:07515110.1103/PhysRevB.86.075151 ↗
24. Pan Y, Xie C, Xiong M, Ma M, Liu L, Li Z, Zhang S, Gao G, Zhao Z, Tian Y, Xu B, He J (2017) A superhard $$sp3$$ microporous carbon with direct bandgap. Chem Phys Lett 689:68–7310.1016/j.cplett.2017.10.014 ↗
25. Mao WL, Mao HK, Eng PJ, Trainor TP, Newville M, Kao CC, Heinz DL, Shu JF, Meng Y, Hemley RJ (2003) Bonding changes in compressed superhard graphite. Science 302:425–42710.1126/science.1089713 ↗
26. Wang Z, Zhao Y, Tait K, Liao X, Schiferl D, Zha C, Downs RT, Qian J, Zhu Y, Shen T (2004) A quenchable superhard carbon phase synthesized by cold compression of carbon. Proc Natl Acad Sci 101:13699–1370210.1073/pnas.0405877101 ↗
27. Umemoto K, Wentzcovitch RM, Saito S, Miyake T (2010) Body-centered tetragonal C$$4$$: a viable $$sp3$$ carbon allotrope. Phys Rev Lett 104:12550410.1103/PhysRevLett.104.125504 ↗
28. Wang JT, Chen CF, Kawazoe Y (2011) Low-temperature phase transformation from graphite to $$sp3$$ orthorhombic carbon. Phys Rev Lett 106:07550110.1103/PhysRevLett.106.075501 ↗
29. Zhao ZS, Xu B, Zhou XF, Wang LM, Wen B, He JL, Liu ZY, Wang HT, Tian YJ (2011) Novel superhard carbon: C-centered orthorhombic C$$8$$. Phys Rev Lett 107:21550210.1103/PhysRevLett.107.215502 ↗
30. Knudson MD, Desjarlais MP, Dolan DH (2008) Shock-wave exploration of the high-pressure phases of carbon. Science 322:1822–182510.1126/science.1165278 ↗
31. Li ZZ, Wang JT, Mizuseki H, Chen CF (2018) Computational discovery of a new rhombohedral diamond phase. Phys Rev B 98:09410710.1103/PhysRevB.98.094107 ↗
32. Zhao CX, Wang JQ, Wang CP, Niu CY, Wang JT, Jia Y (2020) A superhard carbon allotrope: sc-C$$46$$ carbon. EPL 128:3600310.1209/0295-5075/128/36003 ↗
33. Lv RY, Yang XG, Yang DW, Niu CY, Zhao CX, Qin JX, Zang JH, Dong FY, Dong L, Shan CX (2021) Computational prediction of a novel superhard $$sp3$$ trigonal carbon allotrope with bandgap larger than diamond. Chin Phys Lett 38:07610110.1088/0256-307X/38/7/076101 ↗
34. Tong W, Wei Q, Yuan H, Zhang MG, Wu ZH, Zhu XM (2023) Monoclinic C$$12$$: a new superhard carbon allotrope. Phys B 653:41469610.1016/j.physb.2023.414696 ↗
35. Zhang Q, Pang ZB, Li Y, Cheng YF, Liu MS, Xiong M, Jia SP, Li QS, Gao YF, Mu YC, Huang Q (2023) A new tetragonal superhard carbon allotrope with unusual stress–strain behavior. Solid State Commun 366–367:11515310.1016/j.ssc.2023.115153 ↗
36. Liu H, Xing MJ, Fan QY (2023) Four superhard tetragonal carbon allotropes: first-principles calculations. Diam Relat Mater 135:10985410.1016/j.diamond.2023.109854 ↗
37. Li Z, Wang H, Yang J, Gao F (2024) A superhard orthorhombic carbon allotrope: Cmca-C16. Diam Relat Mater 144:11098710.1016/j.diamond.2024.110987 ↗
38. Wang YC, Lv J, Zhu L, Ma YM (2012) CALYPSO: a method for crystal structure prediction. Comput Phys Commun 183:2063–207010.1016/j.cpc.2012.05.008 ↗
39. Kresse G, Furthmüller J (1996) Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B 54:11169–1118610.1103/PhysRevB.54.11169 ↗
40. Kresse G, Hafner J (1996) Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput Mater Sci 6:15–5010.1016/0927-0256(96)00008-0 ↗
41. Kresse G, Joubert D (1999) From ultrasoft pseudopotentials to the projector augmented-wave method. Phys Rev B 59:1758–177510.1103/PhysRevB.59.1758 ↗
42. Blöchl PE (1994) Projector augmented-wave method. Phys Rev B 50:17953–1797910.1103/PhysRevB.50.17953 ↗
43. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865–386810.1103/PhysRevLett.77.3865 ↗
44. Perdew JP, Zunger A (1981) Self-interaction correction to density-functional approximations for many-electron systems. Phys Rev B 23:5048–507910.1103/PhysRevB.23.5048 ↗
45. Togo A, Oba F, Tanaka I (2008) First-principles calculations of the ferroelastic transition between rutile-type and CaCl$$2$$-type SiO$$2$$ at high pressures. Phys Rev B 78:13410610.1103/PhysRevB.78.134106 ↗
46. Krukau AV, Vydrov OA, Izmaylov AF, Scuseria GE (2006) Influence of the exchange screening parameter on the performance of screened hybrid functionals. J Chem Phys 125:22410610.1063/1.2404663 ↗
47. Ward A, Broido DA, Stewart DA, Deinzer G (2009) Ab initio theory of the lattice thermal conductivity in diamond. Phys Rev B 80:12520310.1103/PhysRevB.80.125203 ↗
48. Mouhat F, Coudert FX (2014) Necessary and sufficient elastic stability conditions in various crystal systems. Phys Rev B 90:22410410.1103/PhysRevB.90.224104 ↗
49. Steinle-Neumann G, Stixrude L, Cohen RE (1999) First-principles elastic constants for the hcp transition metals Fe Co, and Re at high pressure. Phys Rev B 60:791–79910.1103/PhysRevB.60.791 ↗
50. Grimsditch M, Ramdas AK (1975) Brillouin scattering in diamond. Phys Rev B 11:3139–314810.1103/PhysRevB.11.3139 ↗
51. Goncharov AF, Crowhurst JC, Dewhurst JK, Sharma S, Sanloup C, Gregoryanz E, Guignot N, Mezouar M (2007) Thermal equation of state of cubic boron nitride: implications for a high-temperature pressure scale. Phys Rev B 75:22411410.1103/PhysRevB.75.224114 ↗
52. Niu HY, Wei PY, Sun Y, Chen XQ, Franchini C, Li DZ, Li YY (2011) Electronic, optical, and mechanical properties of superhard cold-compressed phases of carbon. Appl Phys Lett 99:03190110.1063/1.3610996 ↗
53. He CY, Sun LZ, Zhang CX, Peng XY, Zhang KW, Zhong JX (2012) Z-BN: a novel superhard boron nitride phase. Phys Chem Chem Phys 14:10967–1097110.1039/c2cp41368j ↗
54. Mao WL, Mao HK, Eng P, Trainor T, Newville M, Kao CC, Heinz DL, Shu JF, Meng Y, Hemley RJ (2003) Bonding changes in compressed superhard graphite. Science 302:425–42710.1126/science.1089713 ↗