<trans-title xml:lang="en">First-principles study of structural, elastic, thermodynamic, electronic and optical properties of cubic boron nitride and hexagonal boron nitride at high temperature and high pressure</trans-title>

Chang-Wei Lü; Chen-Ju Wang; Jian-Bing Gu

doi:10.7498/aps.68.20182030

Acta Physica Sinica, Volume. 68, Issue 7, 077102-1(2019)

First-principles study of structural, elastic, thermodynamic, electronic and optical properties of cubic boron nitride and hexagonal boron nitride at high temperature and high pressure

Chang-Wei Lü1...2, Chen-Ju Wang1 and Jian-Bing Gu1,* |Show fewer author(s)

Author Affiliations

¹School of Materials and Chemical Engineering, Zhongyuan University of Tecnology, Zhengzhou 451191, China

²School of Computer Science and Technology, Henan Polytechnic University, Jiaozuo 454000, China

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Figures & Tables(20)

Fig. 1. Relationship between total energy and cell volume of c-BN and h-BN at 0 GPa and 0 K0 GPa和0 K下c-BN和h-BN的总能量与晶胞体积关系

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Fig. 2. Effect of pressure on the elastic constants of c-BN and h-BN at 0 K0 K时, 压力对c-BN和h-BN的弹性常数的影响

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Fig. 3. Phonon spectrum and density of phonon states of c-BN and h-BN at 0 K and 0 GPa0K和0GPa时c-BN和h-BN的声子谱和声子色散

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Fig. 4. The normalized primitive cell volume V/V₀ versus temperature (a) and pressure for the c-BN 温度(a)和压力(b)对c-BN标准元胞体积V/V₀的影响

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Fig. 5. The heat capacity C_V versus temperature and pressure for the c-BN c-BN比热容C_V与压力(a)和温度(b)之间的关系

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Fig. 6. The thermodynamic expansivity α versus pressure (a) and temperature (b) for the c-BNc-BN的热力学膨胀系数α与压力(a)和温度(b)的关系

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Fig. 7. The Debye temperature Θ_D versus pressure (a) and temperature (b) for the c-BN c-BN的徳拜温度Θ_D与压力(a)和温度(b)的关系

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Fig. 8. The Grüneisen parameter γ versus pressure (a) temperature and (b) for the c-BNc-BN的格林艾森系数γ与压力(a)和温度(b)的关系

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Fig. 9. Band structures for c-BN (a) and h-BN (b) at 0 GPa and 0 K0 GPa和0 K下c-BN (a)和h-BN (b)的能带结构

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Fig. 10. Density of states for c-BN and h-BN at 0 GPa and 0 K0 GPa和0 K下c-BN和h-BN的态密度

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Fig. 11. Complex dielectric functions of c-BN and h-BN at 0 K and 0 GPa0 K和0 GPa时c-BN和h-BN的复介电函数

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Fig. 12. Absorption coefficients of c-BN and h-BN at 0 K and 0 GPa0 K和0 GPa时c-BN和h-BN的吸收系数

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Fig. 13. Reflectivity of c-BN and h-BN at 0 K and 0 GPa0 K和0 GPa时c-BN和h-BN的反射率

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$Refractive index and extinction coefficient of c-BN and h-BN at 0 K and 0 GPa0 K和0 GPa时c-BN和h-BN的折射率和消光系数$

Fig. 14. Refractive index and extinction coefficient of c-BN and h-BN at 0 K and 0 GPa0 K和0 GPa时c-BN和h-BN的折射率和消光系数

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Fig. 15. Loss function of c-BN and h-BN at 0 K and 0 GPa0 K和0 GPa时c-BN和h-BN的损失函数

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Fig. 16. Conductivity of c-BN and h-BN at 0 K and 0 GPa0 K和0 GPa时c-BN和h-BN的光电导率

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Table 1.
Calculated and experimental value of lattice constants for c-BN and h-BN cells^[6,32−39]
c-BN和h-BN 晶胞晶格常数的计算值和实验值^[6,32−39]

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Table 1.
Calculated and experimental value of lattice constants for c-BN and h-BN cells^[6,32−39]
c-BN和h-BN 晶胞晶格常数的计算值和实验值^[6,32−39]

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]

Table 2.
Elastic constants, Debye temperature and average sound velocity of c-BN and h-BN at 0 K and 0 GPa^{[35,36,40−46]}
0 K和0 GPa时, c-BN和h-BN的弹性常数C_ij、德拜温度Θ_D和平均声速V_m^{[35,36,40−46]}

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Table 2.
Elastic constants, Debye temperature and average sound velocity of c-BN and h-BN at 0 K and 0 GPa^{[35,36,40−46]}
0 K和0 GPa时, c-BN和h-BN的弹性常数C_ij、德拜温度Θ_D和平均声速V_m^{[35,36,40−46]}

	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]

Table 3.
Effect of pressure on the elastic constants of c-BN and h-BN at 0 K
0 K时, 压力P对c-BN和h-BN的弹性常数C_ij, B, G的影响

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Table 3.
Effect of pressure on the elastic constants of c-BN and h-BN at 0 K
0 K时, 压力P对c-BN和h-BN的弹性常数C_ij, B, G的影响

	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

Table 4.
Bandgap of c-BN and h-BN^[33,50—57]
c-BN和h-BN的带隙宽度^[33,50—57]
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Table 4.
Bandgap of c-BN and h-BN^[33,50—57]
c-BN和h-BN的带隙宽度^[33,50—57]
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
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]

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Chang-Wei Lü, Chen-Ju Wang, Jian-Bing Gu. First-principles study of structural, elastic, thermodynamic, electronic and optical properties of cubic boron nitride and hexagonal boron nitride at high temperature and high pressure[J]. Acta Physica Sinica, 2019, 68(7): 077102-1

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Paper Information

Category:

Received: Nov. 15, 2018

Accepted: --

Published Online: Oct. 29, 2019

The Author Email:

DOI:10.7498/aps.68.20182030

Topics

Nuclear physics

Particles and fields

Particle and nuclear astrophysics and cosmology

Table 1. Calculated and experimental value of lattice constants for c-BN and h-BN cells[6,32−39]c-BN和h-BN 晶胞晶格常数的计算值和实验值[6,32−39]

Table 1. Calculated and experimental value of lattice constants for c-BN and h-BN cells[6,32−39]c-BN和h-BN 晶胞晶格常数的计算值和实验值[6,32−39]

Table 2. Elastic constants, Debye temperature and average sound velocity of c-BN and h-BN at 0 K and 0 GPa[35,36,40−46]0 K和0 GPa时, c-BN和h-BN的弹性常数Cij、德拜温度ΘD和平均声速Vm[35,36,40−46]

Table 2. Elastic constants, Debye temperature and average sound velocity of c-BN and h-BN at 0 K and 0 GPa[35,36,40−46]0 K和0 GPa时, c-BN和h-BN的弹性常数Cij、德拜温度ΘD和平均声速Vm[35,36,40−46]

Table 3. Effect of pressure on the elastic constants of c-BN and h-BN at 0 K0 K时, 压力P对c-BN和h-BN的弹性常数Cij, B, G的影响

Table 3. Effect of pressure on the elastic constants of c-BN and h-BN at 0 K0 K时, 压力P对c-BN和h-BN的弹性常数Cij, B, G的影响

Table 4. Bandgap of c-BN and h-BN[33,50—57]c-BN和h-BN的带隙宽度[33,50—57]

Table 4. Bandgap of c-BN and h-BN[33,50—57]c-BN和h-BN的带隙宽度[33,50—57]

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Table 1.
Calculated and experimental value of lattice constants for c-BN and h-BN cells^[6,32−39]
c-BN和h-BN 晶胞晶格常数的计算值和实验值^[6,32−39]

Table 1.
Calculated and experimental value of lattice constants for c-BN and h-BN cells^[6,32−39]
c-BN和h-BN 晶胞晶格常数的计算值和实验值^[6,32−39]

Table 2.
Elastic constants, Debye temperature and average sound velocity of c-BN and h-BN at 0 K and 0 GPa^{[35,36,40−46]}
0 K和0 GPa时, c-BN和h-BN的弹性常数C_ij、德拜温度Θ_D和平均声速V_m^{[35,36,40−46]}

Table 2.
Elastic constants, Debye temperature and average sound velocity of c-BN and h-BN at 0 K and 0 GPa^{[35,36,40−46]}
0 K和0 GPa时, c-BN和h-BN的弹性常数C_ij、德拜温度Θ_D和平均声速V_m^{[35,36,40−46]}

Table 3.
Effect of pressure on the elastic constants of c-BN and h-BN at 0 K
0 K时, 压力P对c-BN和h-BN的弹性常数C_ij, B, G的影响

Table 3.
Effect of pressure on the elastic constants of c-BN and h-BN at 0 K
0 K时, 压力P对c-BN和h-BN的弹性常数C_ij, B, G的影响

Table 4.
Bandgap of c-BN and h-BN^[33,50—57]
c-BN和h-BN的带隙宽度^[33,50—57]

Table 4.
Bandgap of c-BN and h-BN^[33,50—57]
c-BN和h-BN的带隙宽度^[33,50—57]