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Abstract

On the basis of the density functional theory of the first-principles, we employ the plane wave pseudopotential method and local density approximation to optimize the geometrical structure of cubic boron nitride and hexagonal boron nitride; then we study their mechanical properties, electronic structures and optical properties at zero temperature and zero pressure, and the thermodynamic properties at different temperatures and different pressures. By means of geometry optimization, we systematically investigate the elastic constant, bulk modulus, shear modulus, hardness and phonon spectrum for each of cubic boron nitride and hexagonal boron nitride. The results show that both cubic boron nitride and hexagonal boron nitride are structurally stable and brittle materials. Besides, cubic boron nitride is more stable than hexagonal boron nitride and it can be used as a superhard material. However, the thermal stability of hexagonal boron nitride is poor. The research results of electrical properties show that both cubic boron nitride and hexagonal boron nitride are indirect bandgap semiconductors, and the localization of cubic boron nitride is stronger than hexagonal boron nitride. The optical studies show that both cubic boron nitride and hexagonal boron nitride have good passivity to incident light. The c-BN is more sensitive to the incident light in high energy region. Last but not least, the thermodynamic properties of cubic boron nitride at high temperature and high pressure are also investigated. The relationships of thermodynamic expansivity, heat capacity, Debye temperature and Grüneisen parameter of c-BN with temperature and pressure are obtained. And the heat capacity of cubic boron nitride is found to be close to the Dulong-Petit limit at high temperatures. In this paper the relevant properties of cubic boron nitride and hexagonal boron nitride under high pressure are described theoretically, and a relatively reliable theoretical basis is provided for relevant experimental research.

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Corresponding author:Gu Jian-Bing,jianbinggu08@163.com

Funds:Project supported by the National Natural Science Foundation of China (Grant Nos. 11747062, 11747110), the Science and Technology Research Project of the Education Department of Henan Province, China (Grant No. 172102210072), and the Key Research Project of Higher Education Institutions of Henan Province, China (Grant No. 17A140014).

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[12]
[13]
[14]
[15]
[16]
[17]
[18]
[19]
[20]
[21]
[22]
[23]
[24]
[25]
[26]
[27]
[28]
[29]
[30]
[31]
[32]
[33]
[34]
[35]
[36]
[37]
[38]
[39]
[40]
[41]
[42]
[43]
[44]
[45]
[46]
[47]
[48]
[49]
[50]
[51]
[52]
[53]
[54]
[55]
[56]
[57]
[58]
[59]
[60]
[61]
[62]
[63]
[64]

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结构	晶格常数/Å	a	c
c-BN	实验值	3.615
	本文计算值	3.576
	其他计算值	3.583^[6], 3.627^[32], 3.589^[33], 3.581^[34], 3.576^[35], 3.583^[36]
h-BN	实验值	2.504^[37]	6.661^[37]
	本文计算值	2.485	6.610
	其他计算值	2.485^[32], 2.489^[33], 2.489^[36]2.496^[38], 2.489^[39]	6.491^[32], 6.561^[33], 6.501^[36], 6.490^[38], 6.501^[39]

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	方法	C₁₁/GPa	C₁₂/GPa	C₁₃/GPa	C₃₃/GPa	C₄₄/GPa	Θ_D/K	V_m/m·s^–1	B	G	E	B/G	υ
c-BN	实验值	820^[40]	190^[40]			480^[40]			389—407^[40]
	本文计值	824.43	186.37			479.76	1929.94	11590.90	399.06	407.38	911.85	0.98	0.12
	其他计算	823^[35]	185^[35]			479^[35]	1765^[35]	10783^[35]		407^[35]	910^[35]	0.975^[35]	0.12^[35]
		824^[36]	193^[36]			476^[36]			403^[36]	404^[36]		0.998^[36]	0.12^[36]
		820^[41]	194^[41]			477^[41]			375.923^[41]	409^[41]	854.81^[41]	0.97^[41]	0.12^[41]
		815^[42]	194^[42]			494^[42]	1790^[42]		381^[42]	398^[42]		0.957^[42]
		820^[43]	194^[43]			477^[43]
h-BN	实验值	811^[40]	169^[40]	0^[40]	32^[40]	7^[40]			26—335
		811^[44]	169^[44]	0^[44]	27^[44]	8^[44]
	本文计值	925.98	212.04	2.26	29.83	5.95	424.94	2928.86	142.88	98.85	240.98	1.45	0.22
	其他计算	927^[36]	223^[36]	1^[36]	32^[36]	7^[36]			145^[36]	100^[36]		1.45^[36]	0.22^[36]
		930^[42]	218^[42]	1^[42]	29^[42]	7^[42]			158^[42]	104^[42]		1.519^[42]
									141^[45]	98^[45]	239^[45]	1.44^[45]	0.22^[45]
		923.48^[46]	212.23^[46]	2.56^[46]	28.08^[46]	4.06^[46]

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	P/GPa	C₁₁/GPa	C₁₂/GPa	C₁₃/GPa	C₃₃/GPa	C₄₄/GPa	B/GPa	G/GPa	υ
c-BN	0	824.43	186.374			479.76	399.06	407.38	0.119
	5	830.11	185.83			493.23	400.59	415.80	0.124
	10	889.09	226.27			527.81	447.21	437.96	0.130
	15	911.61	241.91			540.63	465.15	446.14	0.137
	20	932.97	257.00			552.40	482.33	453.61	0.142
	25	954.49	272.25			563.79	499.66	460.89	0.147
	30	975.51	287.24			574.81	516.66	467.91	0.152
	35	996.42	302.42			585.82	533.75	474.82	0.157
	40	1017.22	596.23			317.36	550.65	481.48	0.161
	45	1037.37	332.13			606.51	567.21	487.92	0.166
	50	1057.25	346.87			616.50	583.66	494.15	0.170
h-BN	0	925.98	212.04	2.26	29.8	5.95	142.88	98.85	0.219
	5	1031.35	249.81	5.35	63.99	8.14	176.61	112.09	0.228
	10	1148.41	283.48	26.06	132.72	26.16	231.48	145.44	0.240
	15	1200.62	306.01	39.36	160.84	34.24	256.67	158.80	0.244
	20	1246.22	327.55	53.25	187.08	42.77	280.31	171.49	0.246
	25	1287.16	348.45	67.73	211.76	51.53	302.83	183.49	0.248
	30	1320.57	372.62	82.18	236.37	60.42	324.77	194.15	0.251
	35	1353.78	393.22	96.91	259.96	69.28	345.92	204.72	0.253
	40	1385.71	412.37	111.71	283.31	78.45	366.65	215.30	0.254
	45	1414.63	431.89	126.68	306.37	87.53	386.99	225.13	0.256
	50	1445.81	447.45	141.74	328.44	96.53	406.75	235.27	0.258

DownLoad: CSV

	c-BN			h-BN
E_g/eV	实验	本文计算	其他计算	实验	本文计算	其他计算
E_g/eV	5.38^[56]	4.391	4.11^[57]	5.955^[58]	4.071	3.378—4.194^[59]
			4.81^[33]			4.01^[33]
			4.24^[60]			4.07^[62]
			4.67^[61]			4.95^[63]

DownLoad: CSV

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[14]
[15]
[16]
[17]
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[19]
[20]
[21]
[22]
[23]
[24]
[25]
[26]
[27]
[28]
[29]
[30]
[31]
[32]
[33]
[34]
[35]
[36]
[37]
[38]
[39]
[40]
[41]
[42]
[43]
[44]
[45]
[46]
[47]
[48]
[49]
[50]
[51]
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[53]
[54]
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Vol. 68, Issue 7 - 2019-04-05

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