|First-principles study of ground-state properties of U2Mo|
|X. Wang; X. Y. Cheng; Y. T. Zhang; R. H. Li; W. W. Xing; P. C. Zhang; X. Q. Chen
|Source Publication||Physical Chemistry Chemical Physics
|Abstract||By means of first-principles calculations, we have systematically investigated the structural, elastic, vibrational, thermal and electronic properties of the ground-state phase for the intermetallic compound U2Mo. Our results reveal that the previously synthesized I4/mmm structure of U2Mo is a metastable phase and unstable, neither thermodynamically nor vibrationally at the ground state. In combination with the evolutionary structural searches, our first-principles calculations suggest a new ground-state Pmmn phase, which has been confirmed theoretically to be stable, both thermodynamically and vibrationally. Moreover, through the DFT + D technique we have discussed the influence of van der Waals interactions on the structural, elastic and vibrational properties, revealing a weak effect in pure U and Mo solids and U2Mo alloy. The analysis of the electronic band structures evidences its electronic stabilities with the appearance of a deep valley in the density of states at the Fermi level. Moreover, we have investigated further the temperature-dependent structural, thermal expansion and elastic properties of our proposed Pmmn ground-state phase. These results are expected to stimulate further experimental investigations of the ground-state phase of U2Mo.|
; zhang, yuting
; zhang, pengcheng] sci & technol surface phys & chem lab, mianyang, sichuan, peoples r china. [wang, xin
; cheng, xiyue
; li, ronghan
; xing, weiwei
; chen, xing-qiu] acad sinica, inst met res, shenyang natl lab mat sci, shenyang 110015, liaoning, peoples r china.
; zhang, pc (reprint author), sci & technol surface phys & chem lab, mianyang, sichuan, peoples r china.
X. Wang,X. Y. Cheng,Y. T. Zhang,et al. First-principles study of ground-state properties of U2Mo[J]. Physical Chemistry Chemical Physics,2014,16(48):26974-26982.
X. Wang.,X. Y. Cheng.,Y. T. Zhang.,R. H. Li.,W. W. Xing.,...&X. Q. Chen.(2014).First-principles study of ground-state properties of U2Mo.Physical Chemistry Chemical Physics,16(48),26974-26982.
X. Wang,et al."First-principles study of ground-state properties of U2Mo".Physical Chemistry Chemical Physics 16.48(2014):26974-26982.
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