Pressure dependency of localization degree in heavy fermion CeIn3: A density functional theory analysis

被引:14
作者
Yazdani-Kachoei, M. [1 ]
Jalali-Asadabadi, S. [1 ]
Ahmad, Iftikhar [2 ,3 ]
Zarringhalam, Kourosh [4 ]
机构
[1] Univ Isfahan, Fac Sci, Dept Phys, Hezar Gerib Ave, Esfahan 8174673441, Iran
[2] Univ Malakand, Ctr Computat Mat Sci, Chakdara, Pakistan
[3] Abbottabad Univ Sci & Technol, Havelian, Pakistan
[4] Univ Massachusetts, Dept Math, Boston, MA 02125 USA
关键词
ELECTRIC-FIELD GRADIENTS; MAGNETIC-STRUCTURE; HARTREE-FOCK; SUPERCONDUCTIVITY; SURFACE; APPROXIMATION; TEMPERATURE; EXCHANGE; CERHIN5;
D O I
10.1038/srep31734
中图分类号
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号
07 ; 0710 ; 09 ;
摘要
Two dramatic discrepancies between previous reliable experimental and ab initio DFT results are identified to occur at two different pressures in CeIn3, as discussed through the paper. We physically discuss sources of the phenomena and indicate how to select an appropriate functional for a given pressure. We show that these discrepancies are due to the inaccuracy of the DFT + U scheme with arbitrary Ueff and that hybrid functionals can provide better agreement with experimental data at zero pressure. The hybrid B3PW91 approach provides much better agreement with experimental data than the GGA + U. The DFT + U scheme proves to be rather unreliable since it yields completely unpredictable oscillations for the bulk modulus with increasing values of Ueff. Our B3PW91 results show that the best lattice parameter (bulk modulus) is obtained using a larger value of a parameter, 0.4 (0.3 or 0.2), than that of usually considered for the AFM phase. We find that for hybrid functionals, the amount of non-local exchange must first be calibrated before conclusions are drawn. Therefore, we first systematically optimize the a parameter and using it investigate the magnetic and electronic properties of the system. We present a theoretical interpretation of the experimental results and reproduce them satisfactorily.
引用
收藏
页数:17
相关论文
共 53 条
[1]   BAND THEORY AND MOTT INSULATORS - HUBBARD-U INSTEAD OF STONER-I [J].
ANISIMOV, VI ;
ZAANEN, J ;
ANDERSEN, OK .
PHYSICAL REVIEW B, 1991, 44 (03) :943-954
[2]   Electronic structure and electric-field gradient analysis in CeIn3 [J].
Asadabadi, S. Jalali .
PHYSICAL REVIEW B, 2007, 75 (20)
[3]   Ab initio prediction of magnetically dead layers in freestanding γ-Ce(111) [J].
Asadabadi, S. Jalali ;
Kheradmand, F. .
JOURNAL OF APPLIED PHYSICS, 2010, 108 (07)
[4]   DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652
[5]   DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652
[6]   DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].
BECKE, AD .
PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100
[7]   MAGNETIC-STRUCTURE OF THE COMPOUND CEIN3 [J].
BENOIT, A ;
BOUCHERLE, JX ;
CONVERT, P ;
FLOUQUET, J ;
PALLEAU, J ;
SCHWEIZER, J .
SOLID STATE COMMUNICATIONS, 1980, 34 (05) :293-295
[8]   Magnetic, thermal, and transport properties of Cd-doped CeIn3 [J].
Berry, N. ;
Bittar, E. M. ;
Capan, C. ;
Pagliuso, P. G. ;
Fisk, Z. .
PHYSICAL REVIEW B, 2010, 81 (17)
[9]   Fermi-surface topology of the heavy-fermion antiferromagnetic superconductor CeIn3 -: art. no. 094513 [J].
Biasini, M ;
Ferro, G ;
Czopnik, A .
PHYSICAL REVIEW B, 2003, 68 (09)
[10]   FINITE ELASTIC STRAIN OF CUBIC CRYSTALS [J].
BIRCH, F .
PHYSICAL REVIEW, 1947, 71 (11) :809-824