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

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

Chuang Wang1, Yong-Hong Zhao2, and Yong Liu1、*
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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    Figures & Tables(8)
    (a) Zinc-blende structure and (b) band structure of GaSb.闪锌矿结构GaSb (a)结构图; (b)能带图

    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 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

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    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 Ga1–xCrxSb. 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.Ga1–xCrxSb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

    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 Ga1–xCrxSb. 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. Ga1–xCrxSb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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    The spin-dependent band structure: (a) Ga0.75Cr0.25Sb; (b) Ga0.5Cr0.5Sb; (c) Ga0.25Cr0.75Sb; (d) CrSb.自旋能带结构图 (a) Ga0.75Cr0.25Sb; (b) Ga0.5Cr0.5Sb; (c) Ga0.75Cr0.25Sb; (d) CrSb

    Fig. 4. The spin-dependent band structure: (a) Ga0.75Cr0.25Sb; (b) Ga0.5Cr0.5Sb; (c) Ga0.25Cr0.75Sb; (d) CrSb. 自旋能带结构图　(a) Ga0.75Cr0.25Sb; (b) Ga0.5Cr0.5Sb; (c) Ga0.75Cr0.25Sb; (d) CrSb

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    Total electron density states of (a) GaSb; (b) Ga0.75Cr0.25Sb.晶体电子态密度图 (a) GaSb; (b) Ga0.75Cr0.25Sb

    Fig. 5. Total electron density states of (a) GaSb; (b) Ga0.75Cr0.25Sb. 晶体电子态密度图　(a) GaSb; (b) Ga0.75Cr0.25Sb

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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 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

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    • Table 1.

      Ga1–xCrxSb (x = 0, 0.25, 0.50, 0.75, 1.00) magnetic moment Mtot/NCr, Cr atom d-orbit magnetic moment MCr, Sb atom p-orbit magnetic moment MSb, Curie temperature, SM and HMF represent semiconductor and half-metal ferromagnetic, respectively.

      Ga1–xCrxSb (x = 0, 0.25, 0.50, 0.75, 1.00)总磁矩Mtot/NCr, Cr原子d轨道磁矩MCr, Sb原子p轨道磁矩MSb, 居里温度, 其中SM表示半导体, HMF表示半金属铁磁体

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      Table 1.

      Ga1–xCrxSb (x = 0, 0.25, 0.50, 0.75, 1.00) magnetic moment Mtot/NCr, Cr atom d-orbit magnetic moment MCr, Sb atom p-orbit magnetic moment MSb, Curie temperature, SM and HMF represent semiconductor and half-metal ferromagnetic, respectively.

      Ga1–xCrxSb (x = 0, 0.25, 0.50, 0.75, 1.00)总磁矩Mtot/NCr, Cr原子d轨道磁矩MCr, Sb原子p轨道磁矩MSb, 居里温度, 其中SM表示半导体, HMF表示半金属铁磁体

      Mtot/NCr/μBMCr/μBMSb/μB居里温度/K基态性质材料性质
      GaSb0———NFSM
      Ga0.75Cr0.25Sb 3.003.266–0.124872FMHMF
      Ga0.5Cr0.5Sb 3.003.113–0.1431104FMHMF
      Ga0.25Cr0.75Sb 3.003.224–0.1761372FMHMF
      CrSb3.003.154–0.1521600[61]FMHMF

    • Table 2.

      Crystals Properties of Ga1–xCrxSb (x = 0, 0.25, 0.50, 0.75, 1.00), the equilibrium lattice constant a0, Cr—Sb bond length LCS, Ga—Sb bond length LGS, the half-metal gap (eV) calculated by HSE HMHSE, denotes the half-metal gap (eV) calculated by PBE HMPBE, the semiconductor gap (eV) calculated by HSE SMHSE, and the semiconductor gap (eV) calculated by PBE SMPBE.

      Ga1–xCrxSb (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, LCS表示Cr—Sb键长, LGS表示Ga—Sb键长, HMHSE表示用HSE方法得到的半金属能隙(eV), HMPBE表示用PBE方法得到的半金属能隙(eV), SMHSE表示用HSE方法得到的半导体能隙(eV), SMPBE表示用PBE方法得到的半导体能隙(eV)

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      Table 2.

      Crystals Properties of Ga1–xCrxSb (x = 0, 0.25, 0.50, 0.75, 1.00), the equilibrium lattice constant a0, Cr—Sb bond length LCS, Ga—Sb bond length LGS, the half-metal gap (eV) calculated by HSE HMHSE, denotes the half-metal gap (eV) calculated by PBE HMPBE, the semiconductor gap (eV) calculated by HSE SMHSE, and the semiconductor gap (eV) calculated by PBE SMPBE.

      Ga1–xCrxSb (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, LCS表示Cr—Sb键长, LGS表示Ga—Sb键长, HMHSE表示用HSE方法得到的半金属能隙(eV), HMPBE表示用PBE方法得到的半金属能隙(eV), SMHSE表示用HSE方法得到的半导体能隙(eV), SMPBE表示用PBE方法得到的半导体能隙(eV)

      a0/Å LCS/Å LGS/Å HMHSEHMPBESMHSESMPBE
      GaSb6.095—2.638——0.5260.083
      0.720[66]0.110[66]
      Ga0.75Cr0.25Sb 6.2102.6522.7020.1370.1211.2750.637
      Ga0.5Cr0.5Sb 6.1812.6532.7130.403—1.2810.653
      Ga0.25Cr0.75Sb 6.1592.6542.7250.613—1.3050.664
      CrSb6.1282.654—0.6570.7502.3271.52
      0.774[65]1.646[65]
      0.751[67]1.650[67]
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    Chuang Wang, Yong-Hong Zhao, Yong Liu. First-principles calculations of magnetic and optical properties of Ga1–xCrxSb (x = 0.25, 0.50, 0.75) [J]. Acta Physica Sinica, 2019, 68(17): 176301-1

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    Paper Information

    Received: Dec. 29, 2018

    Accepted: --

    Published Online: Sep. 16, 2020

    The Author Email:

    DOI:10.7498/aps.68.20182305

    Topics

    Nuclear physics
    Particles and fields
    Particle and nuclear astrophysics and cosmology