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First principles calculations of dop...

Ababtin, Sultana Abdullah.

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First principles calculations of doped MnBi compounds.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	First principles calculations of doped MnBi compounds./
作者:	Ababtin, Sultana Abdullah.
面頁冊數:	38 p.
附註:	Source: Masters Abstracts International, Volume: 54-04.
Contained By:	Masters Abstracts International54-04(E).
標題:	Molecular physics. -
電子資源:	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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245 1 0 $a First principles calculations of doped MnBi compounds.
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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
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710 2 $a Mississippi State University. $b Physics and Astronomy. $3 1285551
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791 $a M.S.
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856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=1586938