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Title: Gamma-alpha Isostructural Transition in Cerium

Abstract

We present zero-temperature first-principles calculations of elemental cerium and we compute its pressure-volume phase diagram within a theoretical framework able to describe simultaneously both the α and the γ phases. A surprising result revealed by our study is the presence of a clear signature of the transition at zero temperature and that this signature can be observed if and only if the spin-orbit coupling is taken into account. Our calculations indicate that the transition line in the pressure-temperature phase diagram of this material has a low-T critical point at negative pressures, placed very close to zero temperature. This suggests that cerium is very close to being “quantum critical,” in agreement with recent experiments.

Authors:
 [1];  [2];  [2];  [2];  [3];  [1];  [1]
  1. Rutgers University
  2. Ames Laboratory
  3. Karlsruhe Institute of Technology
Publication Date:
Research Org.:
Ames Lab., Ames, IA (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1132064
Report Number(s):
IS-J 8184
Journal ID: ISSN 0031-9007
DOE Contract Number:  
DE-AC02-07CH11358
Resource Type:
Journal Article
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Volume: 111; Journal ID: ISSN 0031-9007
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Lanata, Nicola, Yao, Yong-Xin, Wang, Cai-Zhuang, Ho, Kai-Ming, Schmalian, Jorg, Haule, Kristjan, and Kotliar, Gabriel. Gamma-alpha Isostructural Transition in Cerium. United States: N. p., 2013. Web. doi:10.1103/PhysRevLett.111.196801.
Lanata, Nicola, Yao, Yong-Xin, Wang, Cai-Zhuang, Ho, Kai-Ming, Schmalian, Jorg, Haule, Kristjan, & Kotliar, Gabriel. Gamma-alpha Isostructural Transition in Cerium. United States. https://doi.org/10.1103/PhysRevLett.111.196801
Lanata, Nicola, Yao, Yong-Xin, Wang, Cai-Zhuang, Ho, Kai-Ming, Schmalian, Jorg, Haule, Kristjan, and Kotliar, Gabriel. 2013. "Gamma-alpha Isostructural Transition in Cerium". United States. https://doi.org/10.1103/PhysRevLett.111.196801.
@article{osti_1132064,
title = {Gamma-alpha Isostructural Transition in Cerium},
author = {Lanata, Nicola and Yao, Yong-Xin and Wang, Cai-Zhuang and Ho, Kai-Ming and Schmalian, Jorg and Haule, Kristjan and Kotliar, Gabriel},
abstractNote = {We present zero-temperature first-principles calculations of elemental cerium and we compute its pressure-volume phase diagram within a theoretical framework able to describe simultaneously both the α and the γ phases. A surprising result revealed by our study is the presence of a clear signature of the transition at zero temperature and that this signature can be observed if and only if the spin-orbit coupling is taken into account. Our calculations indicate that the transition line in the pressure-temperature phase diagram of this material has a low-T critical point at negative pressures, placed very close to zero temperature. This suggests that cerium is very close to being “quantum critical,” in agreement with recent experiments.},
doi = {10.1103/PhysRevLett.111.196801},
url = {https://www.osti.gov/biblio/1132064}, journal = {Physical Review Letters},
issn = {0031-9007},
number = ,
volume = 111,
place = {United States},
year = {Tue Nov 05 00:00:00 EST 2013},
month = {Tue Nov 05 00:00:00 EST 2013}
}