• 검색 결과가 없습니다.

GaAs õ m Í AlN Ñ ÷ Cr ¶  ¥Œ £ ?8 ý Œ ˜ mŒ £ ?’ Ò × — ¤V R Ë

N/A
N/A
Protected

Academic year: 2021

Share "GaAs õ m Í AlN Ñ ÷ Cr ¶  ¥Œ £ ?8 ý Œ ˜ mŒ £ ?’ Ò × — ¤V R Ë"

Copied!
6
0
0

로드 중.... (전체 텍스트 보기)

전체 글

(1)

GaAs õ m Í AlN Ñ ÷ Cr ¶  ¥Œ £ ?8 ý Œ ˜ mŒ £ ?’ Ò × — ¤V R Ë

~ ç

¡( å ) כ

· =  ¢ 9 ¢

|

² D G@ /† < Ɠ § „   & ñ ˜ Є  / B N, Ø  æÅ Ò 380-701

~ ç

¡r )< 

Ø



æ· ¡ ¤@ /† < Ɠ § Ó ü to † < Æõ , ' õ AÅ Ò 361-763

(2006¸   10 Z 4 16{ 9  ~ à Î6 £ §, þ j7 á x‘ : r 2006¸   10 Z 4 19{ 9  ~ à Î6 £ §)

(Ga,Cr)As, (Al,Cr)N, (Al,Cr)As, Õ ªo “ ¦ CrAs(001) > \  @ /ô  Ç „   & h  $ í | 9  x 9  $ í `  ¦ full-potential linear muffin-tin orbital (FP-LMTO) ~ ½ ÓZ O `  ¦  6   x # Œ ƒ  ½ ¨ % i  . AlN ü < GaAs ? /_  Cr _   l 

—

¸F ' pà ԍ  H y Œ •y Œ • 2.3µ

B

ü < 2.9µ

B

“  X < AlAs ? / Cr _   â Ä º  H s ü < s \  ¦ ˜ Г   . Cr _  0 l x• ¸\    



l — ¸F ' pà ԍ  H ² ú ˜ t “ ¦ ¶ ú ˜‚ ½ Ó © œÃ º    o\  @ /K  B Ä º   y Œ ™ô  Ç : £ ¤$ í `  ¦ ˜ Г   . Wurtzite (Al

1−x

Cr

x

)N, zinc-blende (Al

1−x

Cr

x

)As x 9 (Ga

1−x

Cr

x

)As   H ì ø ÍF K5 Å q : £ ¤$ í “ É r   ? /t ë ß – Cr 0 l x• ¸\     Õ ª : £ ¤$ í

“ É

r €  •ç ß – ² ú ˜| à Û . ¢ ¸ô  Ç, Cr 0 l x• ¸_  7 £ x\  @ /ô  Ç (Al,Cr)N > _  \  -t  {  ç ß –  _     o\  ¦ › ¸  % i  .

PACS numbers: 71.15.Mb, 73.61.Ey, 75.50.Pp Keywords: (Al,Cr)N, ì ø ÍF K5 Å q, ] j{ 9 " é ¶o 

I. " e  ] Ø



$ í ì ø ͕ ¸^ ‰ ™ èF  6 £ x6   xÜ ¼– Ð 3d „  s F K5 Å q/ì ø ͕ ¸^ ‰ s 7 á x

½ +

ËF K ½ ¨› ¸  H à ºz  ¸  1 l xî ß – > 5 Å q& h “   › ' ad ” `  ¦ = å J“ ¦ e ”  . ì ø Í

•

¸^ ‰ ? / Ò\  $ 0 l x• ¸– Ð Å Ò{ 9  ) a  $ í F K5 Å q_  „    Û ¼— 2 ;`  ¦

›

¸& ñ ½ + É Ã º e ”   H 0 p x$ í \  ´ ú §“ É r ƒ  ½ ¨ü < ” ¸§ 4 `  ¦ l Ö  ¦s 

“

¦ e ”   H z  ´& ñ s   [1]. y © œ $ í III-V 7 á ¤ ½ + ËF K\  l ì ø Í`  ¦ é



H  $ í ì ø ͕ ¸^ ‰\  : £ ¤y  ´ ú §“ É r › ' ad ” `  ¦ ˜ Ðs “ ¦ e ”  . „  s  F

K5 Å q Crs  Å Ò{ 9  ) a GaAs > \  @ /K  þ j  H Shirai  H zinc- blende CrAs ü < (Ga

7/8

Cr

1/8

)As ½ ¨› ¸  H y © œ $ í : £ ¤$ í `  ¦

˜

Ðs “ ¦ y © œ $ í  © œI  ì ø Íy © œ $ í  © œI ˜ Ð   8 î ß –& ñ & h e ” 

`



¦ µ 1 ϳ ð % i   [2]. GaAs (100) ³ ð€  \  CrAs ~ à Ì} Œ • ½ ¨› ¸

\

" f y © œ $ í _  ì ø ÍF K5 Å q CrAs \  @ / # Œ X-‚   f  ¨Ã º p [ j

½

¨› ¸(EXAFS) z  ´+ « > ~ ½ ÓZ O Ü ¼– Ð ƒ  ½ ¨ µ 1 ϳ ð÷ &% 3 “ ¦ [3], ~ à Ì} Œ • CrAs ½ ¨› ¸ zinc-blende e ” `  ¦ s  : r x 9 MBE (molecular- beam epitaxy)\  _ ô  Ç z  ´+ « > ƒ  ½ ¨ à º' Ÿ ÷ &% 3   [4].



$ í F K5 Å qs  Å Ò{ 9  ) a ì ø ͕ ¸^ ‰? / Ò\   $ í _  y Œ ™™ è\  ¦ ×  ¦s 





H  כ “ É r ×  æכ ¹ô  Ç ë  H] js  . Õ ª Qô  Ç ë  H] j_  כ ¹“  “ É r ì ø ÍF K 5

Å

q : £ ¤$ í `  ¦ [ þ t à º e ”  . ` …Ø Ôp  ï  r0 A\ " f ™ èà º(minority)



½

™× ¼ Ì “ ss     t  · ú §> | ¨ c M : ` …Ø Ôp  ï  r0 A\ " f „   _ 

¼

#

F G& ñ • ¸  H ß ¼>  ± ú  ”   . s  כ “ É r Û ¼— 2 ;-ì ø Í6 £ x ™ è \ " f Û

¼— 2 ; à º5 Å x0 p x§ 4 \  B Ä º u " î & h { 9  à º e ” `  ¦  כ s  . ‘ : r ƒ  

E-mail: [email protected]

½

¨_  3 l q& h “ É r CrAs(001), (Ga,Cr)As, (Al,Cr)N, Õ ªo “ ¦ (Al,Cr)As ½ ¨› ¸> \  @ / # Œ ì ø ÍF K5 Å q : £ ¤$ í `  ¦ ƒ  ½ ¨† < Ê\  e ” 



. AlN   H GaN % ƒ! 3   ½ ™× ¼{  ç ß –  s  V , “ É r F « Ñs l  M : ë



H\  „   & h  x 9 F g† < Æ& h “   6 £ x6   x`  ¦ 0 Aô  Ç › ' ad ” `  ¦ — ¸Ü ¼“ ¦ e ” 





H F « Ñ×  æ  s  . s  Qô  Ç F « Ñ zinc-blende ½ ¨› ¸

0 p x    H s  : r x 9 z  ´+ « >ƒ  ½ ¨ ˜ Г ¦\  ¦ “ ¦ e ”   [5–11].

‘ :

r ƒ  ½ ¨\ " f  H à ºu K $ 3 & h “   ~ ½ ÓZ O “   ( Ž É Ó'  > í ß –`  ¦ : Ÿ x

# Œ „  s F K5 Å q Cr s  5% \ " f 25%  t  # Œ Qt  0 l x• ¸

\



¦ t   H ½ ¨› ¸> _  „   & h  $ í | 9  x 9  $ í : £ ¤$ í `  ¦ ƒ  ½ ¨ô  Ç



. ¢ ¸ô  Ç, Cr 0 l x• ¸    o\    É r ì ø ͕ ¸^ ‰ \  -t  {  ç ß –  _ 





 o• ¸ › ¸ ô  Ç .

II. 4  ˜ m U ê s0 n É

· ú

¡\ " f ƒ  / å L ) a y Œ •y Œ •_  > \  @ /ô  Ç Ã ºu & h “   K $ 3 “ É r Perdew ü < Wang [12] _   © œ  ñ“ §¨ 8 Š ` …J $ ™[ > `  ¦ t   H GGA (general gradient approximation) ¨ 8 Š â `  ¦ t   H ] j{ 9 " é ¶ o

& h “   ~ ½ ÓZ O “   FP-LMTO (full-potential linear muffin- tin orbitals) ~ ½ ÓZ O `  ¦ [13]  6   x # Œ à ºu & h  > í ß –`  ¦ à º' Ÿ  

% i

 .  6   x ) a > í ß –~ ½ ÓZ O \ " f   & ñ _  ( J $ ™[ > õ  „   x 9 • ¸ _

 — ¸€ ª œ à º& ñ “ É r  t  · ú §€ Œ ¤ . > _  LMTO l $  † < Êà º ü

< „   x 9 • ¸  H ™ è0 A Q— 2 ;– 2 ;(muffin-tin) ½ ¨ ? / Ò\  l (C

•

¸ € ª œ à º) þ j@ / 6  t   H ½ ¨ › ¸ o† < Êà º– Ð „  > h % i “ ¦,

-399-

(2)

Ù þ

˜d ” „     H ¢ - a„    © œ@ / : r& h Ü ¼– Ð  À Ò% 3  . „     H Û ¼

— 2

;-C • ¸_   © œ  ñ Œ •6   x`  ¦ C ] jô  Ç ï  r  © œ@ / : r& h Ü ¼– Ð 2 [/ å L 

% i

 . Q— 2 ;– 2 ; ½ ¨_  ì ø Ít 2 £ §“ É r 2.2a.u. ü < 2.3a.u.\  ¦ Cr (< Ê

“ É

r Ga)" é ¶  ü < As " é ¶ \  & h 6   x % i  . (Al,Cr)N ü <  

 É

r ½ ¨› ¸> \ • ¸ > á ¤° ú  s  & h 6   x % i  . Cr õ  Ga (< ʓ É r As) Cu " é ¶ _  „    4s, 4p, x 9 3d \  ¦ l $ – Ð “ ¦ s  Qô  Ç l

$ \  @ /ô  Ç ï  r 1 l x† < Êà º (pseudo-wave function)\  @ / ô



Ç Â ú ˜a Ë > (cut-off) \  -t   H y Œ •y Œ • 204.0 (189.04), 296.48 (276.08), Õ ªo “ ¦ 436.56 eV (403.92 eV) s  . Õ ªo “ ¦, Al (< ʓ É r N) _  s ü < p l $ † < Êà º\  @ /ô  Ç Â ú ˜a Ë > \  -t   H y Œ •y Œ • 265.2 (352.24) ü < 384.88 eV (510.0 eV) s  . " é ¶  0 Au 

\

   É r „  ^ ‰ „    x 9 • ¸ & ñ ˜ Ð\  ¦ ”   8 ú x \  -t  > í ß –\ 

"

f ( J $ ™[ >  \  -t _  { 9 § 4 õ  Ø  ¦§ 4 _  s  1 × 10

−6

(eV)



t   ^ ‰Ø  æ7 á ¤õ & ñ `  ¦ ÷ &Û  ¦s  % i  . > í ß –_  à º§ 4  & ñ • ¸





H Brillouin % ò % i _  & h ì  r> í ß –\ " f k ° ú כ\     €  •ç ß –  s

\  ¦ ˜ Г   . > í ß –  õ _  ’  ø @$ í `  ¦ y Œ ™î ß – “ ¦, @ /^ ‰& h Ü ¼

–

Ð € ª œ  ñô  Ç Ã º§ 4 $ í `  ¦ ˜ Ðs   H 64 k 7 ˜'  à º\  ¦  6   x % i  .

s

 כ “ É r > _  8 ú x\  -t  à º§ 4 $ í s  1 meV/cell & ñ • ¸\  ¦ ˜ Ðs 





H k 7 ˜'  à ºs  .

III. + s ÇÊ Ý õ m Í ‚ º8 ý

1. GaAs 5 8 ý Cr õ m Í CrAs(001)

Fig. 1“ É r zinc-blende CrAs(001) ½ ¨› ¸\  @ /ô  Ç ¶ ú ˜‚ ½ Ó © œ Ã

º † < Êà ºü < > _  8 ú x\  -t  x 9  l — ¸F ' pà Ô_  > í ß –  õ \  ¦



  · p כ s  . CrAs(001)_  " é ¶ ½ ¨› ¸  H 15 " é ¶ 8 £ xÜ ¼– Ð

½

¨$ í ÷ &# Qe ” “ ¦, ³ ð€  `  ¦ + þ A$ í l  0 A # Œ ! s q(supecell)   s

_  ç ß –  `  ¦ 6 8 £ x_  " é ¶ 8 £ xÜ ¼– Ð % i  . > í ß –õ & ñ \ " f

½

¨› ¸ ³ ð€  _     _    + þ As   s ¢ - a“ É r “ ¦ 9÷ &t  · ú §€ Œ ¤ .

>

_  q  $ í  © œI ü < q “ § % i `  ¦ M :  l  © œI _  ½ ¨› ¸

\

 -t  s 1 p q`  ¦ ˜ Ð% i  . 7 £ ¤  l  © œI  q  $ í  © œI ˜ Ð 

\

 -t & h Ü ¼– Ð  8 î ß –& ñ & h s  . y © œ $ í  © œI  ì ø Íy © œ $ í  © œ I

˜ Ð  \  -t & h Ü ¼– Ð  8 î ß –& ñ † < Ê`  ¦ ˜ Ð% i  . î ß –& ñ ô  Ç  $ í



©

œI   H ³ ð€  õ  ^ ‰& h > \ " f  Å Ò q 5 p wô  Ç € ª œ © œ`  ¦    · p



. Fig. 1(b)\ " f ˜ Ð1 p ws  ³ ð€   x 9 ^ ‰& h >  Cr_  ² D G™ è l 

—

¸F ' pà ԍ  H ¶ ú ˜‚ ½ Ó © œÃ º    o\  _ ” > r& h s  . s  Qô  Ç   õ   H VAs(001)\  @ / # Œ ‚  ' Ÿ  ) a > í ß –  õ ü <  Å Ò Ä » ô  Ç    õ

s   [14]. V õ  Cr _   l — ¸F ' pà Ô° ú כ_  s   H €  •ç ß – e

”

 . CrAs(001) _  ¨ î + þ A © œI _  ¶ ú ˜‚ ½ Ó © œÃ º  H GaAs ˜ Ð 

€



•ç ß –  Œ • . GaAs\  @ / # Œ > í ß –ô  Ç   õ   H 5.60˚ As  . s 

 כ

“ É r   É r ƒ  ½ ¨ [ þ t_    õ  [2]˜ Ð  €  •ç ß –  Œ •“ É r ° ú כs  . z  ´ +

«

>° ú כ 5.65 ˚ A˜ Ð  0.9%    ½ ¨› ¸ à º» ¡ ¤`  ¦ ˜ Ðs   H   õ s 



. Cr " é ¶ _  0 l x• ¸ x=1\  @ /ô  Ç zinc-blende_     ½ ¨› ¸

-0.4 -0.3 -0.2 -0.1 0.0 0.1 0.2 0.3

5.0 5.2 5.4 5.6 5.8 6.0

2.0 2.5 3.0 3.5 4.0

: paramagnetic (a) CrAs (zinc-blende)

: ferromagnetic

Total energy difference (eV)

: antiferromagnetic

(b)

Bulk

Surface

Magnetic moment

Lattice parameter / : ferromagnetic

/

: antiferromagnetic

Fig. 1. (a) The differences in total energy for the regerence-system of nonmagnetic state, (b) magnetic mo- ments (µ

B

/Cr) of (001) surface and bulk Cr as a function of lattice parameter (˚ A) in zinc-blende GaAs.





H T

d2

/ B Nç ß –ç  H(space group)s  . x=1/4 õ  1/8\  @ /K " f





H y Œ •y Œ • T

d1

ü < T

d2

/ B Nç ß –ç  Hs “ ¦, é ß –0 A[ jŸ í ^ ‰& h “ É r x=1_ 

 â

Ä º˜ Ð  8C   8 ß ¼ . x=1 õ  1/4 (< ʓ É r 1/8) \  @ /ô  Ç >  í

ß

– ) a     © œÃ º ° ú כ“ É r y Œ •y Œ • a

o

=5.405 ˚ Aõ  5.570 ˚ As  . œ í





  ½ ¨› ¸“   (Ga

1/2

Cr

1/2

)As_  ¨ î + þ A © œI _  ¶ ú ˜‚ ½ Ó © œÃ º  H 5.632 ˚ As  . x=1/4_   â Ä º\  ¿ º > h_  s Ö  ©   H Cr " é ¶ 



s _   o , d

Cr−Cr

,   H

2a

o

/2s  . GaAs ? /_  ¿ º > h _

 Cr " é ¶  d

Cr−Cr

 o \  ¦ t   H ½ ¨› ¸ 1a

o

_   o \  ¦

t   H  â Ä º˜ Ð  \  -t & h Ü ¼– Ð  8 î ß –& ñ † < Ê`  ¦ ˜ Ð% i  (! s q {

©

œ 0.1 eV & ñ • ¸). s  Qô  Ç ¿ º > h_  Cr " é ¶   H y © œ $ í  © œI 

 ì ø Íy © œ $ í  © œI ˜ Ð  \  -t & h Ü ¼– Ð  8 î ß –& ñ & h s  .   

&

ñ

½ ¨› ¸ ? / Ò_  / B Nç ß –& h Ü ¼– Ð  o  Cr-As1 õ  Cr-As2 _ 



o   H y Œ •y Œ •

3a

o

/4 ü <

11a

o

/4 s  .

(3)

Table 1“ É r CrAs(001) x 9 (Ga,Cr)As ½ ¨› ¸_  Cr 0 l x• ¸

\

 @ /ô  Ç  l — ¸F ' pà Ôü < ì ø ÍF K5 Å q \  -t  {  ç ß –  `  ¦   



·

p כ s  . Cr " é ¶ _   l — ¸F ' pà ԍ  H  _  — ¸Ž  H Cr 0 l x• ¸

\

 @ /K " f q 5 p wô  Ç ° ú כ`  ¦ ”   . As " é ¶ _  4p „   _  Û ¼

— 2

;“ É r Cr " é ¶ _  3d „   ü < ì ø Íy © œ $ í  © œI – Ð & ñ § > =`  ¦ ô  Ç .

−0.12µ

B

_    É r Õ ªÒ  ¨_  > í ß –  õ ü < [15] q “ §| ¨ c à º e ”   H

 כ

s  . Cr " é ¶   H 1.2e, As (< ʓ É r Ga) " é ¶   H 1.2e (< ʓ É r 1.3e)_  „    ‘      o  ( €  ^ ‰ ½ ¨› ¸_  î  rX <  o

) x 9 " é ¶ [ þ t  s _   o  (interstitial regins)– Ð s 1 l x† < Ê

`



¦ ˜ Г   . ‘   o – Ð s 1 l x   H Ga (< ʓ É r As) " é ¶ _  „  



  H  o { © œ 0.9e (< ʓ É r 0.7e) s  . As 4p „    H o # Q (f . Ë)ü < Cr 3d „    s   H ™ D ¥$ í s  { 9 # Q Ù ¼– Ð ¢ - a„  ô  Ç y © œ



$ í  © œI \  ¦ ˜ Ðs t  · ú §  H . ‘ : r ƒ  ½ ¨\ " f ‘   o (empty sites)  H  €  ^ ‰ ½ ¨› ¸_  î  rX < 0 Au \  ¦ ´ ú ˜  9, \ V\  ¦[ þ t

€



 ! s q? /_  (3/4,1/4,3/4), (1/4,3/4,3/4), (1/4,1/4,1/4), (3/4,3/4,1/4), Õ ªo “ ¦ (1/2,1/2,1/2)_  " é ¶  0 Au \  ¦ ´ ú ˜ô  Ç



.

Fig. 2  H CrAs(001) õ  (Ga

1−x

Cr

x

)As _  Cr " é ¶ \  @ / ô



Ç „    © œI x 9 • ¸\  ¦    · p כ s  . s  Qô  Ç   õ   H KKR (Korrringa-Kohn-Rostker) ~ ½ ÓZ O Ü ¼– Ð ƒ  ½ ¨ô  Ç Galankis _ 





õ ü < B Ä º Ä » ô  Ç   õ s   [16]. ³ ð€   x 9 ^ ‰& h > _  Cr

"

é

¶ _  Û ¼— 2 ;  î  r(minority-spin) ? / ` …Ø Ôp  ï  r0 A  H  8 Z  }

“ É

r \  -t  % ò % i Ü ¼– Ð `  … ç ß – . CrAs(001) ½ ¨› ¸_  5.40˚ A





 \ " f ³ ð€  " é ¶  Cr“ É r ì ø ÍF K5 Å q y © œ $ í `  ¦  I  · p . Õ ª



Q , ^ ‰& h >  Cr " é ¶   H s  ¶ ú ˜‚ ½ Ó © œÃ º  A \ " f  H ì ø ÍF K5 Å q

$ í

| 9 `  ¦ ˜ Ðs t  · ú §  H . Õ ªo “ ¦, ` …Ø Ôp  ï  r0 A  – Ð  A  0.5eV_  \  -t  {  ç ß –  `  ¦ ^  ¦ à º e ”  .

2. AlN õ m Í AlAs 5 8 ý Cr

Fig. 3“ É r wurtzite (¹ ¢ ¤~ ½ Ó& ñ ½ ¨› ¸) AlN ? /\  Cr " é ¶ _  Y

>

t  0 l x• ¸\  @ /ô  Ç Cr " é ¶ _  „    © œI x 9 • ¸\  ¦    · p

 כ

s  . Cr " é ¶ _  0 l x• ¸ 5% x 9 11%\ " f ì ø ÍF K5 Å q : £ ¤$ í `  ¦ S

X

‰“  ½ + É Ã º e ” “ ¦, 16% 0 l x• ¸\ " f  H ì ø ÍF K5 Å q : £ ¤$ í s    f ” 

`



¦ · ú ˜ à º e ”  . ¢ ¸ô  Ç, Fig. 2 \ " f ˜ Ѐ Œ ¤1 p ws  (Ga

1−x

Cr

x

)As

½

¨› ¸> _  Cr 0 l x• ¸ x=1/2, 1/4, Õ ªo “ ¦ 1/8 _   â Ä º\ " f

Table 1. The Cr magnetic moments (µ

B

/cell) and the half-metallic bandgap (E

g

) for the systems of GaAs and (Ga

1−x

Cr

x

)As .

CrAs(001) x = 1/2 x = 1/4 x = 1/8 Total (µ

B

) 2.87 3.00 2.86 2.83

E

g

(eV) 2.05 1.85 1.42 2.21

-5 -4 -3 -2 -1 0 1 2 3 4

-4 -2 0 2 4 -4 -2 0 2 4 -4 -2 0 2 4 -4 -2 0 2 4

x=1 CrAs

Energy (eV) Ga

1/2

Cr

1/2

As x=1/2

DOS (states/eV atom spin)

Ga

3/4

Cr

1/4

As x=1/4

4s 4p 3d

Ga

7/8

Cr

1/8

As x=1/8

Fig. 2. The DOS in the ferromagnetic state of (Ga

1−x

Cr

x

)As with x=1, 1/2, 1/4, and 1/8 at their cal- culated equilibrium lattice constant, with spin-up posi- tive and spin-down negative. The Fermi level is set to zero (dotted lines).

ì ø

ÍF K5 Å q y © œ $ í  © œI \  ¦ ^  ¦ à º e ” % 3  . Õ ª QÙ ¼– Ð, Fig. 2 ü <

Fig. 3 Ü ¼– РÒ'  ` …Ø Ôp  ï  r0 A Û ¼— 2 ;  î  r % ò % i _  \  -t  {

 ? / Ò\  ” > rF    H ì ø ÍF K5 Å q : £ ¤$ í _  { 9 ì ø Í& h “   ‰ & ³ © œ`  ¦ µ 1 Ï

|

½ + É Ã º e ”  . (Al,Cr)N > _  ì ø ÍF K5 Å q : £ ¤$ í “ É r (Ga,Cr)As

>

ü < q “ § # Œ €  •ç ß –_  s \  ¦ ˜ Ðs “ ¦ e ”  . Zinc-blende (Ga

1−x

Cr

x

)As ½ ¨› ¸_   â Ä º  H Cr 0 l x• ¸ 0.125 s  © œ_  0

l

x• ¸\ " f ì ø ÍF K5 Å q : £ ¤$ í `  ¦ ˜ Ðs   H ì ø ̀   (Al

1−x

Cr

x

)N ½ ¨

›

¸_   â Ä º  H Cr 0 l x• ¸ 0.125  A \ " f ì ø ÍF K5 Å q : £ ¤$ í `  ¦ ˜ Ð

“



  (Fig. 3 \ " f 0.125_  0 l x• ¸\  @ /ô  Ç DOS   H Ò q t| Ä Ì

% i  .).   " f, Cr_  0 l x• ¸ 0.125\ " f ì ø ÍF K5 Å q : £ ¤$ í s

 " f– Ð ì ø Í@ /_  € ª œ © œ`  ¦ ˜ Г   . ¢ ¸ô  Ç, (Al

1−x

Cr

x

)N ½ ¨› ¸ _

  â Ä º\ " f n-+ þ A  $ í ì ø ͕ ¸^ ‰_  : £ ¤$ í `  ¦   ? /“ ¦ e ”  .

Zinc-blende (Al

1−x

Cr

x

)As ½ ¨› ¸> _   â Ä º Cr " é ¶ _  0 l x

(4)

0 1 2 3

-6 -4 -2 0 2 4

-3 -2 -1 0 0 1 2 3

-3 -2 -1 0 0 1 2 3

-3 -2 -1 0

(16% Cr) (Al

0.84

Cr

0.16

)N

Energy (eV) (11% Cr)

(Al

0.89

Cr

0.11

)N

DOS (states/eV.atom.spin)

(5% Cr) (Al

0.95

Cr

0.05

)N 4s

4p 3d

Fig. 3. The DOS in the ferromagnetic state of wurtzite (Al

1−x

Cr

x

)N with x=0.05, 0.11, and 0.16 with spin-up positive and spin-down negative. The Fermi level is set to zero (dotted lines).

•

¸ 1/8 õ  1/4\ " f  l — ¸F ' pà Ô ° ú כ“ É r y Œ •y Œ • 1.38µ

B

/Cr ü

< 2.86µ

B

/Cr s  . s  ° ú כ“ É r GaAs ? /\ " f ˜ Ð  & h “ ¦ Cr _

 0 l x• ¸ Z  }`  ¦ M :˜ Ð  ± ú `  ¦ M :\  Cr  l — ¸F ' pà Ô ° ú כ“ É r & h 



. s  כ “ É r zinc-blende (Al,Cr)As ½ ¨› ¸_  Cr  $ í s  ¶ ú ˜

‚

½

Ó © œÃ º\  B Ä º   y Œ ™ l  M :ë  Hs  . ‘ : r  7 Hë  H_  > í ß –\ " f zinc-blende _  AlAs x 9 GaAs ¨ î + þ A © œI      © œÃ º  H y Œ •y Œ • 5.681 ˚ Aü < 5.600 ˚ A\  ¦ % 3 % 3  . s  Qô  Ç s   H b ± b ±  , GaAs ˜ Ð  AlAs ? /_  Cr " é ¶ _   $ í s   8   y Œ ™† < Ê`  ¦ ˜ Ð

“



 . \ V\  ¦ [ þ t€  , AlAs > _      © œÃ º 5.63˚ A{ 9  M : Cr



l — ¸F ' pà ԍ  H 2.2µ

B

/Cr (1.38µ

B

/Cr ˜ Ð  ß ¼ .)\  ¦ ° ú   H



.   " f ¶ ú ˜‚ ½ Ó © œÃ º_   Œ •“ É r    o\   l — ¸F ' pà ԍ  H  H   



o\  ¦ ˜ Г   . s  כ “ É r Al " é ¶ ü < Cr " é ¶  s _  ™ D ¥$ í s  Cr 0 l x• ¸ 7 £ x½ + É M : y Œ ™™ èô  Ç . Õ ª QÙ ¼– Ð, (Al

1−x

Cr

x

)As

19.0 19.5 20.0 20.5 21.0 21.5 22.0 -0.98

-0.96 -0.94 -0.92 -0.90 -0.88

Total energy change (-32334 eV)

Volume (A

3

, unit cell)

Fig. 4. The total energy for wurtzite AlZ in the volume of unit cell.

0.96 0.98 1.00 1.02 1.04 -0.9810

-0.9805 -0.9800 -0.9795 -0.9790 -0.9785

Total Energy(-68096(eV))

V/Vo

Fig. 5. The total energy of zinc-blende with respect tp the change in the volume of unit cell.

½

¨› ¸_  x=1/8\ " f Cr _   l — ¸F ' pà ԍ  H x=1/4 _   â Ä º

˜

Ð  ± ú  .

Fig. 4   H í  Hà º wurtzite AlN ½ ¨› ¸\  @ /ô  Ç ¨ î + þ A © œI  _

 ¶ ú ˜‚ ½ Ó © œÃ º\  ¦ ˜ Ð# ŒÅ ҍ  H   õ s  . > í ß – ) a ¶ ú ˜‚ ½ Ó © œÃ º ° ú כ

“ É

r   É r s  : r& h “   ƒ  ½ ¨   õ ü < q “ § % i `  ¦ M :  Œ •“ É r    õ

s “ ¦, z  ´+ « >° ú כ˜ Ð  €  • 2.3% _   Œ •“ É r   õ s   [17]. s 



Qô  Ç s   H > í ß –\   6   x ) a ~ ½ ÓZ O _  s – РÒ'  Ä »µ 1 ϝ ) a

(5)



“ ¦ ˜ Ð# Œ”   .       † < Ê x 9   + þ A§ 4 \  _ ô  Ç     s ¢ - a“ É r

“

¦ 9÷ &t  · ú §“ É r   õ s  . (Al,Cr)N >  _  \  -t {   H í  H Ã

º AlN > \ " f ˜ Ð  \  -t  ± ú “ É r A á ¤Ü ¼– Ð s 1 l xô  Ç (€  • 2.1eV). AlN ? /_  Cr 0 l x• ¸ 7 £ x½ + Éà º2 Ÿ ¤ ï  r (quasi) \  - t

 {  ×  æç ß –\  e

g

- © œI (d

3z2−r2

x 9 d

x2−y2

C • ¸ „   ) x 9 • ¸

 7 £ xô  Ç .   " f, Cr " é ¶ _  0 l x• ¸ 7 £ x €   ï  r \ 



-t  {  ç ß –  “ É r ×  ¦# Q× ¼  H ‰ & ³ © œ`  ¦ 4 R“ : r . Fig. 4 \ " f

˜

Ѐ Œ ¤1 p ws , ì ø ÍF K5 Å q \  -t  {  ç ß –  “ É r 5 % 0 l x• ¸{ 9  M : 2.38 eV, 11 % 0 l x• ¸\ " f 2.15 eV s  . ì ø ÍF K5 Å q : £ ¤$ í `  ¦   ? /





H  â > _  0 l x• ¸ ˜ Ð  €  •ç ß – Z  }“ É r 16 % _  0 l x• ¸\ " f  H 1.96 eV s  .   " f, Cr 0 l x• ¸ 7 £ x½ + Éà º2 Ÿ ¤ ì ø ÍF K5 Å q \  -t  {

 ç ß –  “ É r a % v t   H ‰ & ³ © œ`  ¦ ˜ Ð# Œï  r . s  > _  Cr " é ¶  _

  l  — ¸F ' pà ԍ  H 0 l x• ¸ 0.05, 0.11, x 9 0.16 \ " f y Œ •y Œ • 2.32µ

B

, 2.37µ

B

, Õ ªo “ ¦ 2.26µ

B

_  ° ú כÜ ¼– Ð — ¸¿ º q 5 p wô  Ç





õ \  ¦ ˜ Г   . s  Qô  Ç   õ   H zinc-blende _  (Ga,Cr)As

>

 ˜ Ð  €  •ç ß – ± ú “ É r  l — ¸F ' pà Ô_  ° ú כs  . Õ ªo “ ¦, s [ þ t

½

¨› ¸>   H y © œ $ í  © œI  \  -t & h Ü ¼– Ð î ß –& ñ † < Ê`  ¦    · p



. Fig. 5   H zinc-blende AlAs _  ¨ î + þ A © œI \  @ /ô  Ç ¶ ú ˜ð ø Í



©

œÃ º\  ¦ ˜ Ð# ŒÅ ҍ  H   õ s  . > í ß – ) a ¶ ú ˜‚ ½ Ó © œÃ º  H 5.679 ˚ A s

 . s  ° ú כ“ É r · ú ˜ 9”   ° ú כ (z  ´+ « >) 5.66 ˚ A ˜ Ð  0.35 % Ø Ÿ ‚ ½ Ó _

   õ s  .

IV. + s Ç Â ] Ø

]

j{ 9 " é ¶o & h “   ~ ½ ÓZ O Ü ¼– Ð (Ga,Cr)As, (Al,Cr)N, Õ ªo “ ¦ (Al,Cr)As > \  @ / # Œ „   & h  ½ ¨› ¸ x 9  $ í : £ ¤$ í `  ¦ ƒ  

½

¨ % i  . (Ga

1−x

Cr

x

)As x 9 (Al

1−x

Cr

x

)N ½ ¨› ¸>   H — ¸

¿

º y © œ $ í  © œI   © œ $ í < ʓ É r ì ø Íy © œ $ í  © œI ˜ Ð  \  -t 

&

h

Ü ¼– Ð  8 î ß –& ñ † < Ê`  ¦ ˜ Ð% i  . (Al

1−x

Cr

x

)N > _   â Ä º  H n-+ þ A  $ í ì ø ͕ ¸^ ‰ : £ ¤$ í `  ¦ ˜ Ðs “ ¦, (Al,Cr)N ü < (Al,Cr)As _

 ì ø ÍF K5 Å q : £ ¤$ í “ É r (Ga,Cr)As _  Õ ª כ õ  €  •ç ß – s \  ¦ ˜ Ð

% i

 . (Al,Cr)As > _  \  -t  {  ½ ¨› ¸  H (Ga,Cr)As > _ 

\

 -t  { ½ ¨› ¸ü < Ä »  % i “ ¦, ì ø ÍF K5 Å q : £ ¤$ í “ É r s [ þ t ¿ º> 

 Cr " é ¶ _  0 l x• ¸ 0.125 s  © œ\ " f ì ø ÍF K5 Å q: £ ¤$ í `  ¦   

?

/  H Ä » $ í `  ¦ ˜ Ð# ŒÅ Ò% 3  . Õ ª Q , (Al,Cr)N > _   â Ä º

\

" f  H 0.125 0 l x• ¸˜ Ð  ± ú “ É r > \ " f ì ø ÍF K5 Å q : £ ¤$ í _    õ 

\



¦ ˜ Ð# Œ Å Ò% 3  . s  Qô  Ç > \  @ /K   € ª œô  Ç 0 l x• ¸\  @ /ô  Ç



©

œ[ jô  Ç q “ § € 9 כ ¹– Ð t ë ß –, ‘ : r  7 Hë  H\ " f “ ¦ 9ô  Ç Cr _

 # Œ Qt  0 l x• ¸ î  rX < 0.125 _  ° ú כs  > \     ì ø ÍF K 5

Å

q : £ ¤$ í _     o\  ¦ 4 Rš ¸  H 0 l x• ¸e ” `  ¦ · ú ˜ à º e ” % 3  .

P c

p 8 ý ò k >

s

 ƒ  ½ ¨  H ô  Dz D G† < ÆÕ ü t”  < É ªF é ß – ƒ  ½ ¨õ ] j(õ ] j    ñ:

R01-2004-000-10882-0)_  t " é ¶\  _ ô  Ç  כ { 9 m  .

Y c

p w Š à U Ø ”  ô

[1] G.A. Prinz, Phys. Today 48(4), 58 (1995).

[2] Masafumi Shirai, Physica E 10, 143 (2001).

[3] H. Ofuchi, M. Mizuguchi, K. Ono, M. Oshima, H.

Akinaga and T. Manago, Nucl. Instru and Meth. in Phys. Research B 199, 227 (2003).

[4] H. Akinaga, T. Manago and M. Shirai, Jpn. J. Appl.

Phys. 39, L1118 (2000).

[5] I. Petrov, E. Mojab, R. C. Powell, J. E. Greene, L.

Hultman and J.-E. Sundgren, Appl. Phys. Lett. 60, 1491 (1992).

[6] S. Porowski and I. Grzegory, in Properties of Group III Nitrides, J. H. Edgar (Ed.), (INSPEC, IEE, Lon- don, 1994), Chap. 1 and Chap. 4.

[7] Y. Mizuhara, R. Mitsuhashi, T. Nagatomi, Y. Takai, M. Inoue and R. Shimizu, Surf. Interface Anal. 31, 99 (2001).

[8] Chuanling Men, Zheng Xu, Zhenghua An, Xinyun Xie, Miao Zhang and Chenglu Lin, Physica B 324, 229 (2002).

[9] Hao, Cheng, Yong Sun and Peter Hing, Surf. Coat.

Tech. 166, 231 (2003).

[10] C. Ristoscu, C. Ducu, G. Socol, F. Craciunoiu and I. N. Mihailescu, Appl. Surf. Sci. 248, 411 (2005).

[11] T. Matsumoto and M. Kiuchi, Nucl. Instru. and Methods in Phys. Research B 242, 424 (2006).

[12] P. Perdew and Y. Wang, Phys. Rev. B 33, 8800 (1986).

[13] S. Yu. Savrasov, Phys. Rev. B 54, 16470 (1996), and references therein.

[14] Byung-Sub Kang, Suhk-Kun Oh, Jean-Soo Chung and Hee-Jae Kang, Thin Solid Films 488, 204 (2005).

[15] Jia-Au Yan, Chong-Yu Wang and Shan-Ying Wang, Phys. Lett. A 324, 247 (2004).

[16] I. Galanakis, Phys. Rev. B 66, 012406 (2002).

[17] A. E. Merad, M. B. Kanoun, J. Cibert, H. Aourag

and G. Merad, Materials Chem. and Phys. 82, 471

(2003).

(6)

The Half Metallicity of Cr in GaAs and AlN

Byung Sub Kang

and Kwang Pyo Chae

Department of Applied Physics, Konkuk University, Chungju 380-701

Hee Jae Kang

Department of Physics, Chungbuk National University, Cheongju 361-763 (Dated: Received 16 October 2006, in final form 19 October 2006)

The electronic and the magnetic properties of zinc-blende CrAs(001), (Ga,Cr)As, and (Al,Cr)N are determined by using the first-principles full-potential linear muffin-tin orbital method. The local magnetic moments of Cr are about 2.3µ

B

and 2.9µ

B

for (Al,Cr)N and (Ga,Cr)As, respectively. The (Ga

1−x

Cr

x

)As and zinc-blende CrAs(001) show half-metallic characters. The wurtzite (Al,Cr)N, shows a half-metallic behavior for low concentrations of Cr. The gap of energy gap in the wurtzite (Al,Cr)N is noted to decrease with increasing Cr concentration.

PACS numbers: 71.15.Mb, 73.61.Ey, 75.50.Pp Keywords: (Al,Cr)N, Half-metallicity, First-principles

E-mail: [email protected]

수치

Fig. 1. (a) The differences in total energy for the regerence-system of nonmagnetic state, (b) magnetic  mo-ments (µ B /Cr) of (001) surface and bulk Cr as a function of lattice parameter (˚ A) in zinc-blende GaAs.
Table 1. The Cr magnetic moments (µ B /cell) and the half-metallic bandgap (E g ) for the systems of GaAs and (Ga 1−x Cr x )As
Fig. 4. The total energy for wurtzite AlZ in the volume of unit cell. 0.96 0.98 1.00 1.02 1.04-0.9810-0.9805-0.9800-0.9795-0.9790-0.9785Total Energy(-68096(eV)) V/Vo

참조

관련 문서

Likewise, the ripple effect of M&amp;A on the value of the acquiring company -- which could not be determined using existing M&amp;A theoretical

• Disneyization: the process by which the principles of the Disney theme parks are coming to dominate more and more sectors of American society as well as the rest of

If the volume of the system is increased at constant temperature, there should be no change in internal energy: since temperature remains constant, the kinetic

• Using the method of superposition, the separate M/EI diagrams for the redundant reaction B y and the load P are shown in Fig...

When pin 42 (GSET) is high (simultaneous gain set mode), the full-scale output current for both DACs is determined by the ratio of the internal reference voltage (1.2 V) and

1 John Owen, Justification by Faith Alone, in The Works of John Owen, ed. John Bolt, trans. Scott Clark, &#34;Do This and Live: Christ's Active Obedience as the

Consequently, Zr-Cu binary alloys have the potential to be used as biomaterials with nullifying magnetic properties for magnetic resonance imaging diagnosis and

• Tradeoff: For all the nice properties of Cascode, the “stacking” of M 2 on top of M 1 1 reduces the swing.. V out