[en] Using first-principles calculations, we show that Fe2VAl is an indirect band-gap semiconductor. Our
calculations reveal that its semimetallic character (which is sometimes assigned) is not an ntrinsic property but originates from magnetic antisite defects and site disorder, which introduce localized in-gap and resonant states changing the electronic properties close to the band gap. These states negatively affect the thermopower S and the power factor equal to S2σ, decreasing the good thermoelectric performance of intrinsic Fe2VAl.
Disciplines :
Physics
Author, co-author :
Bilc, Daniel ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Ghosez, Philippe ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Language :
English
Title :
Electronic and thermoelectric properties of Fe2VAl: The role of defects and disorder
Publication date :
2011
Journal title :
Physical Review. B, Condensed Matter and Materials Physics
ISSN :
1098-0121
eISSN :
1550-235X
Publisher :
American Physical Society, Woodbury, United States - New York
scite shows how a scientific paper has been cited by providing the context of the citation, a classification describing whether it supports, mentions, or contrasts the cited claim, and a label indicating in which section the citation was made.
Bibliography
Y. Nishino, S. Deguchi, and U. Mizutani, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.74.115115 74, 115115 (2006). (Pubitemid 44429886)
M. Mikami, S. Tanaka, and K. Kobayashi, J. Alloys Compd. JALCEU 0925-8388 10.1016/j.jallcom.2009.04.120 484, 444 (2009).
Y. Nishino, M. Kato, S. Asano, K. Soda, M. Hayasaki, and U. Mizutani, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.79.1909 79, 1909 (1997).
C. S. Lue and J. H. Ross Jr., Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.58.9763 58, 9763 (1998).
H. Okamura, J. Kawahara, T. Nanba, S. Kimura, K. Soda, U. Mizutani, Y. Nishino, M. Kato, I. Shimoyama, H. Miura, K. Fukui, K. Nakagawa, H. Nakagawa, and T. Kinoshita, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.84.3674 84, 3674 (2000).
M. Vasundhara, V. Srinivas, and V. V. Rao, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.78.064401 78, 064401 (2008).
C. S. Lue, J. H. Ross Jr., K. D. D. Rathnayaka, D. G. Naugle, S. Y. Wu, and W-H. Li, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/13/7/ 319 13, 1585 (2001). (Pubitemid 32252512)
C. S. Lue, J. H. Ross Jr., C. F. Chang, and H. D. Yang, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.60.R13941 60, R13941 (1999).
M. Kato, Y. Nishino, S. Asano, and S. Ohara, J. Jpn. I. Met. 62, 669 (1998).
R. Weht and W. E. Pickett, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.58.6855 58, 6855 (1998).
D. J. Singh and I. I. Mazin, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.57.14352 57, 14352 (1998).
G. Y. Guo, G. A. Botton, and Y. Nishino, J Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/10/8/002 10, L119 (1998).
J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
D. I. Bilc, R. Orlando, R. Shaltaf, G.-M. Rignanese, J. Iniguez, and Ph. Ghosez, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.77.165107 77, 165107 (2008).
Z. Wu and R. E. Cohen, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.73. 235116 73, 235116 (2006). (Pubitemid 43912045)
P. Blaha, wien2k, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties, Techn. Universitat Wien, Austria, 2001.
F. Tran and P. Blaha, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.102.226401 102, 226401 (2009).
G. K. H. Madsen and D. J. Singh, Comput. Phys. Commun. CPHCBZ 0010-4655 10.1016/j.cpc.2006.03.007 175, 67 (2006). (Pubitemid 43816946)
I. Maksimov, D. Baabe, H. H. Klauss, F. J. Litterst, R. Feyerherm, D. M. Többens, A. Matsushita, and S. Süllow, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/13/23/307 13, 5487 (2001). (Pubitemid 32615777)
M. Vasundhara, V. Srinivas, and V. V. Rao, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.77.224415 77, 224415 (2008).
G. D. Mahan and J. O. Sofo, Proc. Natl. Acad. Sci. USA PNASA6 0027-8424 10.1073/pnas.93.15.7436 93, 7436 (1996). (Pubitemid 26277051)
This website uses cookies to improve user experience. Read more
Save & Close
Accept all
Decline all
Show detailsHide details
Cookie declaration
About cookies
Strictly necessary
Performance
Strictly necessary cookies allow core website functionality such as user login and account management. The website cannot be used properly without strictly necessary cookies.
This cookie is used by Cookie-Script.com service to remember visitor cookie consent preferences. It is necessary for Cookie-Script.com cookie banner to work properly.
Performance cookies are used to see how visitors use the website, eg. analytics cookies. Those cookies cannot be used to directly identify a certain visitor.
Used to store the attribution information, the referrer initially used to visit the website
Cookies are small text files that are placed on your computer by websites that you visit. Websites use cookies to help users navigate efficiently and perform certain functions. Cookies that are required for the website to operate properly are allowed to be set without your permission. All other cookies need to be approved before they can be set in the browser.
You can change your consent to cookie usage at any time on our Privacy Policy page.
