• Journal of Synthetic Crystals
  • Vol. 49, Issue 2, 210 (2020)
TIAN Wen, CHEN Taihong, KONG Bo, ZENG Tixian, and AN Xinyou*
Author Affiliations
  • [in Chinese]
  • show less
    DOI: Cite this Article
    TIAN Wen, CHEN Taihong, KONG Bo, ZENG Tixian, AN Xinyou. First-principles Study on Phase Transition of AgAlSe2 Crystal at High Pressure[J]. Journal of Synthetic Crystals, 2020, 49(2): 210 Copy Citation Text show less
    References

    [1] Kumar V, Sinha A, Singh B P, et al. Refractive index and electronic polarizability of ternary chalcopyrite semiconductors[J].Chinese Physics Letters,2015,32(12):147-151.

         Kumar V, Sinha A, Singh B P, et al. Refractive index and electronic polarizability of ternary chalcopyrite semiconductors[J].Chinese Physics Letters,2015,32(12):147-151.

    [2] Horinaka H, Mononobe S, Yamamoto N. A criterion for applying chalcopyrite semiconductors to optical line elimination filters[J].Japanese Journal of Applied Physics,1993,32(S3):109-112.

         Horinaka H, Mononobe S, Yamamoto N. A criterion for applying chalcopyrite semiconductors to optical line elimination filters[J].Japanese Journal of Applied Physics,1993,32(S3):109-112.

    [3] Zhang Z, Peng R, Chen N. Artificial neural network prediction of the band gap and melting point of binary and ternary compound semiconductors[J].Materials Science and Engineering B,1998,54(3):149-152.

         Zhang Z, Peng R, Chen N. Artificial neural network prediction of the band gap and melting point of binary and ternary compound semiconductors[J].Materials Science and Engineering B,1998,54(3):149-152.

    [4] CCeres J B, RincN C. Debye temperature of AIBIIICVI2chalcopyrites and CuBIII3CVI5 and CuBIII5CVI8ordered defect compounds[J].Physica Status Solidi (b),2002,234(2):541-552.

         CCeres J B, RincN C. Debye temperature of AIBIIICVI2chalcopyrites and CuBIII3CVI5 and CuBIII5CVI8ordered defect compounds[J].Physica Status Solidi (b),2002,234(2):541-552.

    [5] Xue D, Betzler K, Hesse H. Dielectric properties of I-III-VI2-type chalcopyrite semiconductors[J]. Phys. Rev. B, 2000, 621(20):13546-13551.

         Xue D, Betzler K, Hesse H. Dielectric properties of I-III-VI2-type chalcopyrite semiconductors[J]. Phys. Rev. B, 2000, 621(20):13546-13551.

    [6] Maeda T, Takeichi T, Wada T. Defect formation energies in chalcopyrite-type AgInSe2 and the rerated chalcopyrite compounds by first principles calculations[C].Photovoltaic Energy Conversion, Conference Record of the 2006 IEEE 4th World Conference on.IEEE,2006.

         Maeda T, Takeichi T, Wada T. Defect formation energies in chalcopyrite-type AgInSe2 and the rerated chalcopyrite compounds by first principles calculations[C].Photovoltaic Energy Conversion, Conference Record of the 2006 IEEE 4th World Conference on.IEEE,2006.

    [7] Maeda T, Takeichi T, Wada T. Systematic studies on electronic structures of CuInSe2 and the related chalcopyrite compounds by first principles calculations[J].Physica Status Solidi,2010,203(11):2634-2638.

         Maeda T, Takeichi T, Wada T. Systematic studies on electronic structures of CuInSe2 and the related chalcopyrite compounds by first principles calculations[J].Physica Status Solidi,2010,203(11):2634-2638.

    [8] Bagci S, Yalcin B G, Aliabad H A R, et al. Structural, electronic, optical, vibrational and transport properties of CuBX2 (X=S, Se, Te) chalcopyrites[J].RSC Advances,2016,6(64),59527-59540.

         Bagci S, Yalcin B G, Aliabad H A R, et al. Structural, electronic, optical, vibrational and transport properties of CuBX2 (X=S, Se, Te) chalcopyrites[J].RSC Advances,2016,6(64),59527-59540.

    [9] Ullah S, Din H U, Murtaza G, et al. Structural, electronic and optical properties of AgXY2(X=Al, Ga, In and Y=S, Se, Te)[J].Journal of Alloys and Compounds,2014,617:575-583.

         Ullah S, Din H U, Murtaza G, et al. Structural, electronic and optical properties of AgXY2(X=Al, Ga, In and Y=S, Se, Te)[J].Journal of Alloys and Compounds,2014,617:575-583.

    [10] Verma A S, Bhardwaj S R. Electronic and optical properties of zinc blende and complex crystal structured solids[J]. Physica Status Solidi (B),2006,243(15):4025-4034.

         Verma A S, Bhardwaj S R. Electronic and optical properties of zinc blende and complex crystal structured solids[J]. Physica Status Solidi (B),2006,243(15):4025-4034.

    [11] Verma A S, Bhardwaj S R. Mechanical and optical properties of AIIBIVC2V and AIBIIIC2VI semiconductors[J]. Physica Status Solidi (B),2006,243(12):2858-2863.

         Verma A S, Bhardwaj S R. Mechanical and optical properties of AIIBIVC2V and AIBIIIC2VI semiconductors[J]. Physica Status Solidi (B),2006,243(12):2858-2863.

    [12] Kumar R S, Sekar A, Jaya N V, et al. Structural studies of CuAlSe2 and CuAlS2 chalcopyrites at high pressures[J]. ChemInform,2010,312(1):4-8.

         Kumar R S, Sekar A, Jaya N V, et al. Structural studies of CuAlSe2 and CuAlS2 chalcopyrites at high pressures[J]. ChemInform,2010,312(1):4-8.

    [13] Roa L, Chervin J C, Chevy A, et al. Optical absorption and raman scattering measurements in CuAlSe2 at High pressure[J].Physica Status Solidi (B),1996,198(1):99-104.

         Roa L, Chervin J C, Chevy A, et al. Optical absorption and raman scattering measurements in CuAlSe2 at High pressure[J].Physica Status Solidi (B),1996,198(1):99-104.

    [14] Mori Y, Takarabe K, Iwamoto S, et al. High pressure structural study of I-III-VI2chalcopyrites[J].Physica Status Solidi,1996,198(1):427-431.

         Mori Y, Takarabe K, Iwamoto S, et al. High pressure structural study of I-III-VI2chalcopyrites[J].Physica Status Solidi,1996,198(1):427-431.

    [15] Jayalakshmi V, Mageswari S, Palanivel B. Electronic and optical properties of AgMX2(M=Al, Ga, In; X=S, Se, Te)[C].American Institute of Physics,2012.

         Jayalakshmi V, Mageswari S, Palanivel B. Electronic and optical properties of AgMX2(M=Al, Ga, In; X=S, Se, Te)[C].American Institute of Physics,2012.

    [16] Dongho Nguimdo G M, Joubert D P. A density functional (PBE, PBEsol, HSEo6) study of the structural, electronic and optical properties of the ternary compounds AgAlX2(X=S, Se, Te)[J].The European Physical Journal B,2015,88(5):113-122.

         Dongho Nguimdo G M, Joubert D P. A density functional (PBE, PBEsol, HSEo6) study of the structural, electronic and optical properties of the ternary compounds AgAlX2(X=S, Se, Te)[J].The European Physical Journal B,2015,88(5):113-122.

    [17] Sharma S, Verma A S, Bhandari R, et al. Ab initio studies of structural, electronic, optical, elastic and thermal properties of Ag-chalcopyrites (AgAlX2:X=S, Se)[J].Materials Science in Semiconductor Processing,2014, 26:187-198.

         Sharma S, Verma A S, Bhandari R, et al. Ab initio studies of structural, electronic, optical, elastic and thermal properties of Ag-chalcopyrites (AgAlX2:X=S, Se)[J].Materials Science in Semiconductor Processing,2014, 26:187-198.

    [19] Pluengphon P, Bovornratanaraks T, Vannarat S, et al. Ab initio calculation of high pressure phases and electronic properties of CuInSe2[J].Solid State Communications,2012,152(9):775-778.

         Pluengphon P, Bovornratanaraks T, Vannarat S, et al. Ab initio calculation of high pressure phases and electronic properties of CuInSe2[J].Solid State Communications,2012,152(9):775-778.

    [22] Shi L, Wu L, Duan Y F, et al. Structural, elastic, electronic and dynamical properties of Ba2MgWO6double perovskite under pressure from first principles[J].The European Physical Journal B,2013,86(1):9-471.

         Shi L, Wu L, Duan Y F, et al. Structural, elastic, electronic and dynamical properties of Ba2MgWO6double perovskite under pressure from first principles[J].The European Physical Journal B,2013,86(1):9-471.

    [23] Yang J, Fan Q, Yu Y, et al. Pressure effect of the vibrational and thermodynamic properties of chalcopyrite-type compound AgGaS2: a first-principles investigation[J].Materials,2018,11(12):2370-2383.

         Yang J, Fan Q, Yu Y, et al. Pressure effect of the vibrational and thermodynamic properties of chalcopyrite-type compound AgGaS2: a first-principles investigation[J].Materials,2018,11(12):2370-2383.

    [24] Xue H T, Tang F L, Lu W J, et al. First-principles investigation of structural phase transitions and electronic properties of CuGaSe2 up to 100 GPa[J].Computational Materials Science,2013,67(1):21-26.

         Xue H T, Tang F L, Lu W J, et al. First-principles investigation of structural phase transitions and electronic properties of CuGaSe2 up to 100 GPa[J].Computational Materials Science,2013,67(1):21-26.

    [25] Kong B, Zeng T X, Zhou Z W, et al. High pressure phase transitions for CdSe[J].Bulletin of Materials Science, 2014,37(3):549-552.

         Kong B, Zeng T X, Zhou Z W, et al. High pressure phase transitions for CdSe[J].Bulletin of Materials Science, 2014,37(3):549-552.

    [26] Kumar V, Singh B P. Structural and elastic properties of AIBIIICVI2semiconductors[J].Indian Journal of Physics,2017,92(1):1-7.

         Kumar V, Singh B P. Structural and elastic properties of AIBIIICVI2semiconductors[J].Indian Journal of Physics,2017,92(1):1-7.

    [27] Zhong H, Levine Z H, Wilkins J W. Linear polarizability calculation for rare-gas atoms in the time- dependent local-density approximation with a scissors operator[J].Physical Review A,1991,43(9):4629-4636.

         Zhong H, Levine Z H, Wilkins J W. Linear polarizability calculation for rare-gas atoms in the time- dependent local-density approximation with a scissors operator[J].Physical Review A,1991,43(9):4629-4636.

    TIAN Wen, CHEN Taihong, KONG Bo, ZENG Tixian, AN Xinyou. First-principles Study on Phase Transition of AgAlSe2 Crystal at High Pressure[J]. Journal of Synthetic Crystals, 2020, 49(2): 210
    Download Citation