First-principles study of the high-pressure suppression of magnetic moments in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>CeIn</mml:mtext></mml:mrow><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>

Ilkhani, Mansoure; Abolhassani, M. R.; Aslaninejad, M.

doi:10.1103/physrevb.80.125131

Cited by 11 publications

(16 citation statements)

References 27 publications

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“…12,13) The position of the 4f levels relative to E F is robust in DMFT because CFS is relatively large compared with the 4f band dispersion. In CeIn 3 under pressure, the calculated FS is different from the result of the LDA calculation 3,[32][33][34][35][36][37] A closed electron pocket that is centered at the Γ point appears, in contrast to the hole pocket in the LDA calculation.…”

Section: )mentioning

confidence: 61%

Band Calculations for Ce Compounds with AuCu₃-Type Crystal Structure on the Basis of Dynamical Mean Field Theory: II. CeIn₃ and CeSn₃

Sakai

Harima

2012

J. Phys. Soc. Jpn.

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Band calculations for Ce compounds with the AuCu3-type crystal structure were carried out on the basis of dynamical mean field theory (DMFT). The results of applying the calculation to CeIn3 and CeSn3 are presented as the second in a series of papers. The Kondo temperature and crystal-field splitting are obtained, respectively, as 190 and 390 K (CeSn3), 8 and 160 K (CeIn3 under ambient pressure), and 30 and 240 K (CeIn3 at a pressure of 2.75 GPa). Experimental results for the photoemission spectrum are reasonably well reproduced. In CeSn3, a Fermi surface (FS) structure similar to that obtained by a refined calculation based on the local density approximation (LDA) is obtained. In CeIn3, the topology of the FS structure is different from that obtained by the LDA calculation but seems to be consistent with the results of de Haas-van Alphen experiments. Cyclotron mass of the correct magnitude is obtained in both compounds. The experimental result for the angular correlation of the electron-positron annihilation radiation is reasonably well reproduced on the basis of the itinerant 4f picture. A band calculation for CeIn3 in the antiferromagnetic state was carried out, and it was shown that the occupied 4f state should have a very shallow level.

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Section: )mentioning

confidence: 61%

Band Calculations for Ce Compounds with AuCu₃-Type Crystal Structure on the Basis of Dynamical Mean Field Theory: II. CeIn₃ and CeSn₃

Sakai

Harima

2012

J. Phys. Soc. Jpn.

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“…The structural properties are obtained by calculating the total energies of the AFM primitive unit cell30 (see computational details section) as a function of its volume and fitting the data with the Birch-Murnaghan isothermal equation of state31 within a variety of exchange-correlation functionals. The results together with the previous experimental3233 and theoretical11 data are presented for comparison in Table 1. The calculated lattice constants show that their predicted values are not very sensitive to the magnetic ordering as imposed in FM and AFM phases, see Table 1.…”

Section: Computational Detailsmentioning

confidence: 95%

“…The previous DFT + GGA also drastically failed to reproduce the TOT of the system at zero pressure. The PBE-GGA calculations1112 predicted the TOT of this compound to be ~0.16 μ B per Ce atom while the experimental value13 was 0.65 μ B . In contrast to the critical pressure, WC-GGA not only could not improve the TOT, but also made it worse11 compared to the experiment and reduced it to 0.11 μ B .…”

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confidence: 90%

“…The PBE-GGA calculations1112 predicted the TOT of this compound to be ~0.16 μ B per Ce atom while the experimental value13 was 0.65 μ B . In contrast to the critical pressure, WC-GGA not only could not improve the TOT, but also made it worse11 compared to the experiment and reduced it to 0.11 μ B . In this paper, we show that the theoretical results are drastically far from the experimental results due to the high pressure dependency of the Ce 4f-electrons localization.…”

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confidence: 90%

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

Yazdani-Kachoei

Jalali-Asadabadi

Ahmad

et al. 2016

Sci Rep

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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 α 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 α 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.

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“…The study of pressure-induced effects on half-metal ferromagnetic (HMF) materials is an important work to understand the physical and chemical properties of magnetic systems [1][2][3]. Recently, one kind of HMF materials has been predicted which are related to s and p electrons [4][5][6][7].…”

Section: Introductionmentioning

confidence: 99%

First-Principles Studies on Magnetic Stability of SrC and BaC in Rocksalt, Zincblende, and Nickel Arsenide Phases Under Pressure

Qing-Sheng

Zhao

2012

J Supercond Nov Magn

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Using the first-principles method based on the density functional theory, we investigated the magnetic stability of sp half-metal ferromagnets SrC and BaC in rocksalt (RS), zincblende (ZB), and nickel arsenide (NA) structures under external pressure. The magnetic moments, total energy of magnetic and nonmagnetic phases, and lattice constants are calculated as a function of the applied pressure. The calculations show the occurrence of pressure-induced magnetic phase transitions which are mainly resulted from the band widening of anion p states. It is also confirmed that for both SrC and BaC, the rocksalt structure is the most stable phase among the three phases.

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First-principles study of the high-pressure suppression of magnetic moments inCeIn3

Cited by 11 publications

References 27 publications

Band Calculations for Ce Compounds with AuCu₃-Type Crystal Structure on the Basis of Dynamical Mean Field Theory: II. CeIn₃ and CeSn₃

Band Calculations for Ce Compounds with AuCu₃-Type Crystal Structure on the Basis of Dynamical Mean Field Theory: II. CeIn₃ and CeSn₃

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

First-Principles Studies on Magnetic Stability of SrC and BaC in Rocksalt, Zincblende, and Nickel Arsenide Phases Under Pressure

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First-principles study of the high-pressure suppression of magnetic moments inCeIn3

Cited by 11 publications

References 27 publications

Band Calculations for Ce Compounds with AuCu3-Type Crystal Structure on the Basis of Dynamical Mean Field Theory: II. CeIn3 and CeSn3

Band Calculations for Ce Compounds with AuCu3-Type Crystal Structure on the Basis of Dynamical Mean Field Theory: II. CeIn3 and CeSn3

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

First-Principles Studies on Magnetic Stability of SrC and BaC in Rocksalt, Zincblende, and Nickel Arsenide Phases Under Pressure

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Band Calculations for Ce Compounds with AuCu₃-Type Crystal Structure on the Basis of Dynamical Mean Field Theory: II. CeIn₃ and CeSn₃

Band Calculations for Ce Compounds with AuCu₃-Type Crystal Structure on the Basis of Dynamical Mean Field Theory: II. CeIn₃ and CeSn₃