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First principles calculations of dop...

Ababtin, Sultana Abdullah.

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First principles calculations of doped MnBi compounds.

Record Type:	Electronic resources : Monograph/item
Title/Author:	First principles calculations of doped MnBi compounds./
Author:	Ababtin, Sultana Abdullah.
Description:	38 p.
Notes:	Source: Masters Abstracts International, Volume: 54-04.
Contained By:	Masters Abstracts International54-04(E).
Subject:	Molecular physics. -
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=1586938
ISBN:	9781321697483

First principles calculations of doped MnBi compounds.
Ababtin, Sultana Abdullah.

First principles calculations of doped MnBi compounds. - 38 p.

Source: Masters Abstracts International, Volume: 54-04.

Thesis (M.S.)--Mississippi State University, 2015.

We investigate the effect of the substitution of Ni, Ti and Co in MnBi using first principles calculations based on density functional theory (DFT) within the generalized gradient approximation (GGA). We also performed total energy calculations to compare different structures to determine the ground state structures and investigate their magnetic properties. Our calculation shows that the substitution of Ni, Co and Ti lowers the total magnetization of MnBi. We also found that the stable structure of Ni and Ti substitute is to replace Mn atoms in their regular site while the substitute Co is most stable when Co occupies the interstitial site of MnBi unit cell.

ISBN: 9781321697483Subjects--Topical Terms:

3174737
Molecular physics.

First principles calculations of doped MnBi compounds.
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020 $a 9781321697483
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100 1 $a Ababtin, Sultana Abdullah. $3 3184134
245 1 0 $a First principles calculations of doped MnBi compounds.
300 $a 38 p.
500 $a Source: Masters Abstracts International, Volume: 54-04.
500 $a Adviser: Seong- Gon Kim.
502 $a Thesis (M.S.)--Mississippi State University, 2015.
520 $a We investigate the effect of the substitution of Ni, Ti and Co in MnBi using first principles calculations based on density functional theory (DFT) within the generalized gradient approximation (GGA). We also performed total energy calculations to compare different structures to determine the ground state structures and investigate their magnetic properties. Our calculation shows that the substitution of Ni, Co and Ti lowers the total magnetization of MnBi. We also found that the stable structure of Ni and Ti substitute is to replace Mn atoms in their regular site while the substitute Co is most stable when Co occupies the interstitial site of MnBi unit cell.
590 $a School code: 0132.
650 4 $a Molecular physics. $3 3174737
650 4 $a Materials science. $3 543314
690 $a 0609
690 $a 0794
710 2 $a Mississippi State University. $b Physics and Astronomy. $3 1285551
773 0 $t Masters Abstracts International $g 54-04(E).
790 $a 0132
791 $a M.S.
792 $a 2015
793 $a English
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=1586938