First-principles calculations of magnetic and optical properties of Ga1–xCrxSb (x = 0.25, 0.50, 0.75)

Chuang Wang; Yong-Hong Zhao; Yong Liu

doi:10.7498/aps.68.20182305

Journals >Acta Physica Sinica >Volume 68 >Issue 17 >Page 176301-1 > Article

Acta Physica Sinica
Vol. 68, Issue 17, 176301-1 (2019)

First-principles calculations of magnetic and optical properties of Ga_1–xCr_xSb (x = 0.25, 0.50, 0.75)

Chuang Wang¹, Yong-Hong Zhao², and Yong Liu^1、*

Author Affiliations

¹Key Laboratory for Microstructural Material Physics of Hebei Province, State Key Laboratory of Metastable Materials Science and Technology, School of Science, Yanshan University, Qinhuangdao 066004, China

²College of Physics and Electronic Engineering, Center for Computational Sciences, Sichuan Normal University, Chengdu 610068, China

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DOI: 10.7498/aps.68.20182305 Cite this Article

Chuang Wang, Yong-Hong Zhao, Yong Liu. First-principles calculations of magnetic and optical properties of Ga_1–xCr_xSb (x = 0.25, 0.50, 0.75) [J]. Acta Physica Sinica, 2019, 68(17): 176301-1 Copy Citation Text

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Fig. 1. (a) Zinc-blende structure and (b) band structure of GaSb.闪锌矿结构GaSb　(a)结构图; (b)能带图

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The energy-volume curve of Ga1–xCrxSb (x = 0.25, 0.50, 0.75): (a) Ga0.75Cr0.25Sb; (b) Ga0.5Cr0.5Sb; (c) Ga0.25Cr0.75Sb; (d) the FM is ferromagnetic state and AFM stands for two types of antiferromagnetic state for Ga0.25Cr0.75Sb.晶体Ga1–xCrxSb (x = 0.25, 0.50, 0.75)结构优化的能量-体积关系图 (a) Ga0.75Cr0.25Sb; (b) Ga0.5Cr0.5Sb; (c) Ga0.25Cr0.75Sb; (d) Ga0.25Cr0.75Sb的铁磁态及两种反铁磁性磁序分布

Fig. 2. The energy-volume curve of Ga_1–xCr_xSb (x = 0.25, 0.50, 0.75): (a) Ga_0.75Cr_0.25Sb; (b) Ga_0.5Cr_0.5Sb; (c) Ga_0.25Cr_0.75Sb; (d) the FM is ferromagnetic state and AFM stands for two types of antiferromagnetic state for Ga_0.25Cr_0.75Sb. 晶体Ga_1–xCr_xSb (x = 0.25, 0.50, 0.75)结构优化的能量-体积关系图　(a) Ga_0.75Cr_0.25Sb; (b) Ga_0.5Cr_0.5Sb; (c) Ga_0.25Cr_0.75Sb; (d) Ga_0.25Cr_0.75Sb的铁磁态及两种反铁磁性磁序分布

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Fig. 3. The total magnetic moment per formula and the contribution of magnetic moment from Cr-d and Sb-p orbits as a function of the relative change of lattice constant of Ga_1–xCr_xSb. The same color represents the same concentration. The square, triangle and circle on the line represent the total magnetic moment, the contribution magnetic moment of the Cr atom d-orbit, and the magnetic moment of the Sb atom p-orbit, respectively. Ga_1–xCr_xSb单胞总磁矩及Cr-d轨道和Sb-p轨道贡献磁矩随晶格变化图　同一颜色的表示是同一浓度材料, 线上的方块、三角、圆形分别表示总磁矩、Cr原子d轨道贡献磁矩和Sb原子p轨道贡献磁矩

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Fig. 4. The spin-dependent band structure: (a) Ga_0.75Cr_0.25Sb; (b) Ga_0.5Cr_0.5Sb; (c) Ga_0.25Cr_0.75Sb; (d) CrSb. 自旋能带结构图　(a) Ga_0.75Cr_0.25Sb; (b) Ga_0.5Cr_0.5Sb; (c) Ga_0.75Cr_0.25Sb; (d) CrSb

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Fig. 5. Total electron density states of (a) GaSb; (b) Ga_0.75Cr_0.25Sb. 晶体电子态密度图　(a) GaSb; (b) Ga_0.75Cr_0.25Sb

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$Comparison of optical properties of Ga1–xCrxSb (x = 0, 0.25, 0.50, 0.75): (a) The calculated optical refractive index; (b) the calculated optical reflectivity; (c) the calculated optical absorption coefficient.Ga1–xCrxSb (x = 0, 0.25, 0.50, 0.75)的光学性质图谱对比 (a)折射系数; (b)反射率; (c)吸收系数$

Fig. 6. Comparison of optical properties of Ga_1–xCr_xSb (x = 0, 0.25, 0.50, 0.75): (a) The calculated optical refractive index; (b) the calculated optical reflectivity; (c) the calculated optical absorption coefficient. Ga_1–xCr_xSb (x = 0, 0.25, 0.50, 0.75)的光学性质图谱对比　(a)折射系数; (b)反射率; (c)吸收系数

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	M_tot/N_Cr/μ_B	M_Cr/μ_B	M_Sb/μ_B	居里温度/K	基态性质	材料性质
GaSb	0	—	—	—	NF	SM
Ga_0.75Cr_0.25Sb	3.00	3.266	–0.124	872	FM	HMF
Ga_0.5Cr_0.5Sb	3.00	3.113	–0.143	1104	FM	HMF
Ga_0.25Cr_0.75Sb	3.00	3.224	–0.176	1372	FM	HMF
CrSb	3.00	3.154	–0.152	1600^[61]	FM	HMF

Table 1.

Ga_1–xCr_xSb (x = 0, 0.25, 0.50, 0.75, 1.00) magnetic moment M_tot/N_Cr, Cr atom d-orbit magnetic moment M_Cr, Sb atom p-orbit magnetic moment M_Sb, Curie temperature, SM and HMF represent semiconductor and half-metal ferromagnetic, respectively.

Ga_1–xCr_xSb (x = 0, 0.25, 0.50, 0.75, 1.00)总磁矩M_tot/N_Cr, Cr原子d轨道磁矩M_Cr, Sb原子p轨道磁矩M_Sb, 居里温度, 其中SM表示半导体, HMF表示半金属铁磁体

	a₀/Å	L_CS/Å	L_GS/Å	HM_HSE	HM_PBE	SM_HSE	SM_PBE
GaSb	6.095	—	2.638	—	—	0.526	0.083
						0.720^[66]	0.110^[66]
Ga_0.75Cr_0.25Sb	6.210	2.652	2.702	0.137	0.121	1.275	0.637
Ga_0.5Cr_0.5Sb	6.181	2.653	2.713	0.403	—	1.281	0.653
Ga_0.25Cr_0.75Sb	6.159	2.654	2.725	0.613	—	1.305	0.664
CrSb	6.128	2.654	—	0.657	0.750	2.327	1.52
					0.774^[65]		1.646^[65]
					0.751^[67]		1.650^[67]

Table 2.

Crystals Properties of Ga_1–xCr_xSb (x = 0, 0.25, 0.50, 0.75, 1.00), the equilibrium lattice constant a₀, Cr—Sb bond length L_CS, Ga—Sb bond length L_GS, the half-metal gap (eV) calculated by HSE HM_HSE, denotes the half-metal gap (eV) calculated by PBE HM_PBE, the semiconductor gap (eV) calculated by HSE SM_HSE, and the semiconductor gap (eV) calculated by PBE SM_PBE.

Ga_1–xCr_xSb (x = 0, 0.25, 0.50, 0.75, 1.00)系列晶体各项性质, a₀表示平衡晶格常数, L_CS表示Cr—Sb键长, L_GS表示Ga—Sb键长, HM_HSE表示用HSE方法得到的半金属能隙(eV), HM_PBE表示用PBE方法得到的半金属能隙(eV), SM_HSE表示用HSE方法得到的半导体能隙(eV), SM_PBE表示用PBE方法得到的半导体能隙(eV)

Chuang Wang, Yong-Hong Zhao, Yong Liu. First-principles calculations of magnetic and optical properties of Ga_1–xCr_xSb (x = 0.25, 0.50, 0.75) [J]. Acta Physica Sinica, 2019, 68(17): 176301-1

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