NickelMaghrebV1, PascalFrancis, Corpus, bibRecord, 000366

Electronic study of FeTi, CoTi, and NiTi alloys: bulk, surfaces, and interfaces

Identifieur interne : 000366 ( PascalFrancis/Corpus ); précédent : 000365; suivant : 000367

Electronic study of FeTi, CoTi, and NiTi alloys: bulk, surfaces, and interfaces

Auteurs : A. Kellou ; Z. Nabi ; A. Tadjer ; N. Amrane ; N. Fenineche ; H. Aourag

Source :

Physica status solidi. B. Basic research [ 0370-1972 ] ; 2003.

RBID : Pascal:03-0518583

Descripteurs français

Pascal (Inist)
- Etude théorique, Structure électronique, Interface, Calcul APW, Transformation martensitique, Spin polarisé, Adhérence, Moment magnétique, Densité état électron, Densité charge, Fer alliage, Titane alliage, Alliage binaire, Cobalt alliage, Nickel alliage, Réseau monoclinique, Alliage FeTi, Fe Ti, Alliage CoTi, Co Ti, 7115A, 7115M, 7120B, Alliage NiTi, Ni Ti, Approximation gradient généralisé.

English descriptors

KwdEn :
- APW calculations, Adhesion, Binary alloys, Charge density, Cobalt alloys, Electronic density of states, Electronic structure, Generalized gradient approximation, Interfaces, Iron alloys, Magnetic moments, Martensitic transformations, Monoclinic lattices, Nickel alloys, Polarized spin, Theoretical study, Titanium alloys.

Abstract

The full-potential linearized augmented plane waves (FP-LAPW) method within the generalized gradient approximation (GGA) is applied to determine the electronic properties of the equiatomic alloys B2-MTi (M= Fe, Co, Ni). Detailed analysis is devoted to the NiTi austenic, premartensic, and martensic phases. The martensic transformation (MT) occurs from the austenic B2 (CsCl structure) to the monoclinic B19'phase upon cooling. Spin-polarized slab calculations are carried out to study the FeTi(001), CoTi(001), and NiTi(001) surfaces and the FeTi/CoTi, FeTi/NiTi, and CoTi/NiTi interfaces. The stability mechanism of the interface is related to the calculated ideal work of adhesion. The corresponding electronic structure and local magnetic moments of the surface, sub-surface, and central layers are also given.

Notice en format standard (ISO 2709)

Pour connaître la documentation sur le format Inist Standard.

A01	`01`	`1`		`@0 0370-1972`
A02	`01`			`@0 PSSBBD`
A03		`1`		`@0 Phys. status solidi, B, Basic res.`
A05				`@2 239`
A06				`@2 2`
A08	`01`	`1`	`ENG`	`@1 Electronic study of FeTi, CoTi, and NiTi alloys: bulk, surfaces, and interfaces`
A11	`01`	`1`		`@1 KELLOU (A.)`
A11	`02`	`1`		`@1 NABI (Z.)`
A11	`03`	`1`		`@1 TADJER (A.)`
A11	`04`	`1`		`@1 AMRANE (N.)`
A11	`05`	`1`		`@1 FENINECHE (N.)`
A11	`06`	`1`		`@1 AOURAG (H.)`
A14	`01`			`@1 Computational Materials Science Laboratory (CMSL), University of Sidi-Bel-Abbès @2 22000 @3 DZA @Z 1 aut. @Z 2 aut. @Z 3 aut. @Z 4 aut.`
A14	`02`			`@1 LERMPS, Université de Belfort-Monbéliard @2 90010 Belfort @3 FRA @Z 5 aut. @Z 6 aut.`
A20				`@1 389-398`
A21				`@1 2003`
A23	`01`			`@0 ENG`
A43	`01`			`@1 INIST @2 10183B @5 354000114800690170`
A44				`@0 0000 @1 © 2003 INIST-CNRS. All rights reserved.`
A45				`@0 29 ref.`
A47	`01`	`1`		`@0 03-0518583`
A60				`@1 P`
A61				`@0 A`
A64	`01`	`1`		`@0 Physica status solidi. B. Basic research`
A66	`01`			`@0 DEU`
C01	`01`		`ENG`	@0 The full-potential linearized augmented plane waves (FP-LAPW) method within the generalized gradient approximation (GGA) is applied to determine the electronic properties of the equiatomic alloys B2-MTi (M= Fe, Co, Ni). Detailed analysis is devoted to the NiTi austenic, premartensic, and martensic phases. The martensic transformation (MT) occurs from the austenic B2 (CsCl structure) to the monoclinic B19'phase upon cooling. Spin-polarized slab calculations are carried out to study the FeTi(001), CoTi(001), and NiTi(001) surfaces and the FeTi/CoTi, FeTi/NiTi, and CoTi/NiTi interfaces. The stability mechanism of the interface is related to the calculated ideal work of adhesion. The corresponding electronic structure and local magnetic moments of the surface, sub-surface, and central layers are also given.
C02	`01`	`3`		`@0 001B70A10`
C02	`02`	`3`		`@0 001B70A20B`
C03	`01`	`3`	`FRE`	`@0 Etude théorique @5 02`
C03	`01`	`3`	`ENG`	`@0 Theoretical study @5 02`
C03	`02`	`3`	`FRE`	`@0 Structure électronique @5 03`
C03	`02`	`3`	`ENG`	`@0 Electronic structure @5 03`
C03	`03`	`3`	`FRE`	`@0 Interface @5 04`
C03	`03`	`3`	`ENG`	`@0 Interfaces @5 04`
C03	`04`	`3`	`FRE`	`@0 Calcul APW @5 05`
C03	`04`	`3`	`ENG`	`@0 APW calculations @5 05`
C03	`05`	`3`	`FRE`	`@0 Transformation martensitique @5 06`
C03	`05`	`3`	`ENG`	`@0 Martensitic transformations @5 06`
C03	`06`	`X`	`FRE`	`@0 Spin polarisé @5 07`
C03	`06`	`X`	`ENG`	`@0 Polarized spin @5 07`
C03	`06`	`X`	`SPA`	`@0 Spin polarizado @5 07`
C03	`07`	`3`	`FRE`	`@0 Adhérence @5 08`
C03	`07`	`3`	`ENG`	`@0 Adhesion @5 08`
C03	`08`	`3`	`FRE`	`@0 Moment magnétique @5 09`
C03	`08`	`3`	`ENG`	`@0 Magnetic moments @5 09`
C03	`09`	`3`	`FRE`	`@0 Densité état électron @5 10`
C03	`09`	`3`	`ENG`	`@0 Electronic density of states @5 10`
C03	`10`	`3`	`FRE`	`@0 Densité charge @5 11`
C03	`10`	`3`	`ENG`	`@0 Charge density @5 11`
C03	`11`	`3`	`FRE`	`@0 Fer alliage @5 15`
C03	`11`	`3`	`ENG`	`@0 Iron alloys @5 15`
C03	`12`	`3`	`FRE`	`@0 Titane alliage @5 16`
C03	`12`	`3`	`ENG`	`@0 Titanium alloys @5 16`
C03	`13`	`3`	`FRE`	`@0 Alliage binaire @5 17`
C03	`13`	`3`	`ENG`	`@0 Binary alloys @5 17`
C03	`14`	`3`	`FRE`	`@0 Cobalt alliage @5 18`
C03	`14`	`3`	`ENG`	`@0 Cobalt alloys @5 18`
C03	`15`	`3`	`FRE`	`@0 Nickel alliage @5 19`
C03	`15`	`3`	`ENG`	`@0 Nickel alloys @5 19`
C03	`16`	`3`	`FRE`	`@0 Réseau monoclinique @5 20`
C03	`16`	`3`	`ENG`	`@0 Monoclinic lattices @5 20`
C03	`17`	`3`	`FRE`	`@0 Alliage FeTi @4 INC @5 52`
C03	`18`	`3`	`FRE`	`@0 Fe Ti @4 INC @5 53`
C03	`19`	`3`	`FRE`	`@0 Alliage CoTi @4 INC @5 54`
C03	`20`	`3`	`FRE`	`@0 Co Ti @4 INC @5 55`
C03	`21`	`3`	`FRE`	`@0 7115A @2 PAC @4 INC @5 56`
C03	`22`	`3`	`FRE`	`@0 7115M @2 PAC @4 INC @5 57`
C03	`23`	`3`	`FRE`	`@0 7120B @2 PAC @4 INC @5 58`
C03	`24`	`3`	`FRE`	`@0 Alliage NiTi @4 INC @5 92`
C03	`25`	`3`	`FRE`	`@0 Ni Ti @4 INC @5 93`
C03	`26`	`3`	`FRE`	`@0 Approximation gradient généralisé @4 CD @5 96`
C03	`26`	`3`	`ENG`	`@0 Generalized gradient approximation @4 CD @5 96`
C07	`01`	`3`	`FRE`	`@0 Composé minéral @5 48`
C07	`01`	`3`	`ENG`	`@0 Inorganic compounds @5 48`
C07	`02`	`3`	`FRE`	`@0 Métal transition alliage @5 49`
C07	`02`	`3`	`ENG`	`@0 Transition element alloys @5 49`
N21				`@1 342`
N82				`@1 PSI`

Format Inist (serveur)

NO :	PASCAL 03-0518583 INIST
ET :	Electronic study of FeTi, CoTi, and NiTi alloys: bulk, surfaces, and interfaces
AU :	KELLOU (A.); NABI (Z.); TADJER (A.); AMRANE (N.); FENINECHE (N.); AOURAG (H.)
AF :	Computational Materials Science Laboratory (CMSL), University of Sidi-Bel-Abbès/22000/Algérie (1 aut., 2 aut., 3 aut., 4 aut.); LERMPS, Université de Belfort-Monbéliard/90010 Belfort/France (5 aut., 6 aut.)
DT :	Publication en série; Niveau analytique
SO :	Physica status solidi. B. Basic research; ISSN 0370-1972; Coden PSSBBD; Allemagne; Da. 2003; Vol. 239; No. 2; Pp. 389-398; Bibl. 29 ref.
LA :	Anglais
EA :	The full-potential linearized augmented plane waves (FP-LAPW) method within the generalized gradient approximation (GGA) is applied to determine the electronic properties of the equiatomic alloys B2-MTi (M= Fe, Co, Ni). Detailed analysis is devoted to the NiTi austenic, premartensic, and martensic phases. The martensic transformation (MT) occurs from the austenic B2 (CsCl structure) to the monoclinic B19'phase upon cooling. Spin-polarized slab calculations are carried out to study the FeTi(001), CoTi(001), and NiTi(001) surfaces and the FeTi/CoTi, FeTi/NiTi, and CoTi/NiTi interfaces. The stability mechanism of the interface is related to the calculated ideal work of adhesion. The corresponding electronic structure and local magnetic moments of the surface, sub-surface, and central layers are also given.
CC :	001B70A10; 001B70A20B
FD :	Etude théorique; Structure électronique; Interface; Calcul APW; Transformation martensitique; Spin polarisé; Adhérence; Moment magnétique; Densité état électron; Densité charge; Fer alliage; Titane alliage; Alliage binaire; Cobalt alliage; Nickel alliage; Réseau monoclinique; Alliage FeTi; Fe Ti; Alliage CoTi; Co Ti; 7115A; 7115M; 7120B; Alliage NiTi; Ni Ti; Approximation gradient généralisé
FG :	Composé minéral; Métal transition alliage
ED :	Theoretical study; Electronic structure; Interfaces; APW calculations; Martensitic transformations; Polarized spin; Adhesion; Magnetic moments; Electronic density of states; Charge density; Iron alloys; Titanium alloys; Binary alloys; Cobalt alloys; Nickel alloys; Monoclinic lattices; Generalized gradient approximation
EG :	Inorganic compounds; Transition element alloys
SD :	Spin polarizado
LO :	INIST-10183B.354000114800690170
ID :	03-0518583

Links to Exploration step

Pascal:03-0518583

Le document en format XML

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<term>Cobalt alloys</term>
<term>Electronic density of states</term>
<term>Electronic structure</term>
<term>Generalized gradient approximation</term>
<term>Interfaces</term>
<term>Iron alloys</term>
<term>Magnetic moments</term>
<term>Martensitic transformations</term>
<term>Monoclinic lattices</term>
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<term>Polarized spin</term>
<term>Theoretical study</term>
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<keywords scheme="Pascal" xml:lang="fr"><term>Etude théorique</term>
<term>Structure électronique</term>
<term>Interface</term>
<term>Calcul APW</term>
<term>Transformation martensitique</term>
<term>Spin polarisé</term>
<term>Adhérence</term>
<term>Moment magnétique</term>
<term>Densité état électron</term>
<term>Densité charge</term>
<term>Fer alliage</term>
<term>Titane alliage</term>
<term>Alliage binaire</term>
<term>Cobalt alliage</term>
<term>Nickel alliage</term>
<term>Réseau monoclinique</term>
<term>Alliage FeTi</term>
<term>Fe Ti</term>
<term>Alliage CoTi</term>
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<term>7115A</term>
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<front><div type="abstract" xml:lang="en">The full-potential linearized augmented plane waves (FP-LAPW) method within the generalized gradient approximation (GGA) is applied to determine the electronic properties of the equiatomic alloys B2-MTi (M= Fe, Co, Ni). Detailed analysis is devoted to the NiTi austenic, premartensic, and martensic phases. The martensic transformation (MT) occurs from the austenic B2 (CsCl structure) to the monoclinic B19'phase upon cooling. Spin-polarized slab calculations are carried out to study the FeTi(001), CoTi(001), and NiTi(001) surfaces and the FeTi/CoTi, FeTi/NiTi, and CoTi/NiTi interfaces. The stability mechanism of the interface is related to the calculated ideal work of adhesion. The corresponding electronic structure and local magnetic moments of the surface, sub-surface, and central layers are also given.</div>
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<fA66 i1="01"><s0>DEU</s0>
</fA66>
<fC01 i1="01" l="ENG"><s0>The full-potential linearized augmented plane waves (FP-LAPW) method within the generalized gradient approximation (GGA) is applied to determine the electronic properties of the equiatomic alloys B2-MTi (M= Fe, Co, Ni). Detailed analysis is devoted to the NiTi austenic, premartensic, and martensic phases. The martensic transformation (MT) occurs from the austenic B2 (CsCl structure) to the monoclinic B19'phase upon cooling. Spin-polarized slab calculations are carried out to study the FeTi(001), CoTi(001), and NiTi(001) surfaces and the FeTi/CoTi, FeTi/NiTi, and CoTi/NiTi interfaces. The stability mechanism of the interface is related to the calculated ideal work of adhesion. The corresponding electronic structure and local magnetic moments of the surface, sub-surface, and central layers are also given.</s0>
</fC01>
<fC02 i1="01" i2="3"><s0>001B70A10</s0>
</fC02>
<fC02 i1="02" i2="3"><s0>001B70A20B</s0>
</fC02>
<fC03 i1="01" i2="3" l="FRE"><s0>Etude théorique</s0>
<s5>02</s5>
</fC03>
<fC03 i1="01" i2="3" l="ENG"><s0>Theoretical study</s0>
<s5>02</s5>
</fC03>
<fC03 i1="02" i2="3" l="FRE"><s0>Structure électronique</s0>
<s5>03</s5>
</fC03>
<fC03 i1="02" i2="3" l="ENG"><s0>Electronic structure</s0>
<s5>03</s5>
</fC03>
<fC03 i1="03" i2="3" l="FRE"><s0>Interface</s0>
<s5>04</s5>
</fC03>
<fC03 i1="03" i2="3" l="ENG"><s0>Interfaces</s0>
<s5>04</s5>
</fC03>
<fC03 i1="04" i2="3" l="FRE"><s0>Calcul APW</s0>
<s5>05</s5>
</fC03>
<fC03 i1="04" i2="3" l="ENG"><s0>APW calculations</s0>
<s5>05</s5>
</fC03>
<fC03 i1="05" i2="3" l="FRE"><s0>Transformation martensitique</s0>
<s5>06</s5>
</fC03>
<fC03 i1="05" i2="3" l="ENG"><s0>Martensitic transformations</s0>
<s5>06</s5>
</fC03>
<fC03 i1="06" i2="X" l="FRE"><s0>Spin polarisé</s0>
<s5>07</s5>
</fC03>
<fC03 i1="06" i2="X" l="ENG"><s0>Polarized spin</s0>
<s5>07</s5>
</fC03>
<fC03 i1="06" i2="X" l="SPA"><s0>Spin polarizado</s0>
<s5>07</s5>
</fC03>
<fC03 i1="07" i2="3" l="FRE"><s0>Adhérence</s0>
<s5>08</s5>
</fC03>
<fC03 i1="07" i2="3" l="ENG"><s0>Adhesion</s0>
<s5>08</s5>
</fC03>
<fC03 i1="08" i2="3" l="FRE"><s0>Moment magnétique</s0>
<s5>09</s5>
</fC03>
<fC03 i1="08" i2="3" l="ENG"><s0>Magnetic moments</s0>
<s5>09</s5>
</fC03>
<fC03 i1="09" i2="3" l="FRE"><s0>Densité état électron</s0>
<s5>10</s5>
</fC03>
<fC03 i1="09" i2="3" l="ENG"><s0>Electronic density of states</s0>
<s5>10</s5>
</fC03>
<fC03 i1="10" i2="3" l="FRE"><s0>Densité charge</s0>
<s5>11</s5>
</fC03>
<fC03 i1="10" i2="3" l="ENG"><s0>Charge density</s0>
<s5>11</s5>
</fC03>
<fC03 i1="11" i2="3" l="FRE"><s0>Fer alliage</s0>
<s5>15</s5>
</fC03>
<fC03 i1="11" i2="3" l="ENG"><s0>Iron alloys</s0>
<s5>15</s5>
</fC03>
<fC03 i1="12" i2="3" l="FRE"><s0>Titane alliage</s0>
<s5>16</s5>
</fC03>
<fC03 i1="12" i2="3" l="ENG"><s0>Titanium alloys</s0>
<s5>16</s5>
</fC03>
<fC03 i1="13" i2="3" l="FRE"><s0>Alliage binaire</s0>
<s5>17</s5>
</fC03>
<fC03 i1="13" i2="3" l="ENG"><s0>Binary alloys</s0>
<s5>17</s5>
</fC03>
<fC03 i1="14" i2="3" l="FRE"><s0>Cobalt alliage</s0>
<s5>18</s5>
</fC03>
<fC03 i1="14" i2="3" l="ENG"><s0>Cobalt alloys</s0>
<s5>18</s5>
</fC03>
<fC03 i1="15" i2="3" l="FRE"><s0>Nickel alliage</s0>
<s5>19</s5>
</fC03>
<fC03 i1="15" i2="3" l="ENG"><s0>Nickel alloys</s0>
<s5>19</s5>
</fC03>
<fC03 i1="16" i2="3" l="FRE"><s0>Réseau monoclinique</s0>
<s5>20</s5>
</fC03>
<fC03 i1="16" i2="3" l="ENG"><s0>Monoclinic lattices</s0>
<s5>20</s5>
</fC03>
<fC03 i1="17" i2="3" l="FRE"><s0>Alliage FeTi</s0>
<s4>INC</s4>
<s5>52</s5>
</fC03>
<fC03 i1="18" i2="3" l="FRE"><s0>Fe Ti</s0>
<s4>INC</s4>
<s5>53</s5>
</fC03>
<fC03 i1="19" i2="3" l="FRE"><s0>Alliage CoTi</s0>
<s4>INC</s4>
<s5>54</s5>
</fC03>
<fC03 i1="20" i2="3" l="FRE"><s0>Co Ti</s0>
<s4>INC</s4>
<s5>55</s5>
</fC03>
<fC03 i1="21" i2="3" l="FRE"><s0>7115A</s0>
<s2>PAC</s2>
<s4>INC</s4>
<s5>56</s5>
</fC03>
<fC03 i1="22" i2="3" l="FRE"><s0>7115M</s0>
<s2>PAC</s2>
<s4>INC</s4>
<s5>57</s5>
</fC03>
<fC03 i1="23" i2="3" l="FRE"><s0>7120B</s0>
<s2>PAC</s2>
<s4>INC</s4>
<s5>58</s5>
</fC03>
<fC03 i1="24" i2="3" l="FRE"><s0>Alliage NiTi</s0>
<s4>INC</s4>
<s5>92</s5>
</fC03>
<fC03 i1="25" i2="3" l="FRE"><s0>Ni Ti</s0>
<s4>INC</s4>
<s5>93</s5>
</fC03>
<fC03 i1="26" i2="3" l="FRE"><s0>Approximation gradient généralisé</s0>
<s4>CD</s4>
<s5>96</s5>
</fC03>
<fC03 i1="26" i2="3" l="ENG"><s0>Generalized gradient approximation</s0>
<s4>CD</s4>
<s5>96</s5>
</fC03>
<fC07 i1="01" i2="3" l="FRE"><s0>Composé minéral</s0>
<s5>48</s5>
</fC07>
<fC07 i1="01" i2="3" l="ENG"><s0>Inorganic compounds</s0>
<s5>48</s5>
</fC07>
<fC07 i1="02" i2="3" l="FRE"><s0>Métal transition alliage</s0>
<s5>49</s5>
</fC07>
<fC07 i1="02" i2="3" l="ENG"><s0>Transition element alloys</s0>
<s5>49</s5>
</fC07>
<fN21><s1>342</s1>
</fN21>
<fN82><s1>PSI</s1>
</fN82>
</pA>
</standard>
<server><NO>PASCAL 03-0518583 INIST</NO>
<ET>Electronic study of FeTi, CoTi, and NiTi alloys: bulk, surfaces, and interfaces</ET>
<AU>KELLOU (A.); NABI (Z.); TADJER (A.); AMRANE (N.); FENINECHE (N.); AOURAG (H.)</AU>
<AF>Computational Materials Science Laboratory (CMSL), University of Sidi-Bel-Abbès/22000/Algérie (1 aut., 2 aut., 3 aut., 4 aut.); LERMPS, Université de Belfort-Monbéliard/90010 Belfort/France (5 aut., 6 aut.)</AF>
<DT>Publication en série; Niveau analytique</DT>
<SO>Physica status solidi. B. Basic research; ISSN 0370-1972; Coden PSSBBD; Allemagne; Da. 2003; Vol. 239; No. 2; Pp. 389-398; Bibl. 29 ref.</SO>
<LA>Anglais</LA>
<EA>The full-potential linearized augmented plane waves (FP-LAPW) method within the generalized gradient approximation (GGA) is applied to determine the electronic properties of the equiatomic alloys B2-MTi (M= Fe, Co, Ni). Detailed analysis is devoted to the NiTi austenic, premartensic, and martensic phases. The martensic transformation (MT) occurs from the austenic B2 (CsCl structure) to the monoclinic B19'phase upon cooling. Spin-polarized slab calculations are carried out to study the FeTi(001), CoTi(001), and NiTi(001) surfaces and the FeTi/CoTi, FeTi/NiTi, and CoTi/NiTi interfaces. The stability mechanism of the interface is related to the calculated ideal work of adhesion. The corresponding electronic structure and local magnetic moments of the surface, sub-surface, and central layers are also given.</EA>
<CC>001B70A10; 001B70A20B</CC>
<FD>Etude théorique; Structure électronique; Interface; Calcul APW; Transformation martensitique; Spin polarisé; Adhérence; Moment magnétique; Densité état électron; Densité charge; Fer alliage; Titane alliage; Alliage binaire; Cobalt alliage; Nickel alliage; Réseau monoclinique; Alliage FeTi; Fe Ti; Alliage CoTi; Co Ti; 7115A; 7115M; 7120B; Alliage NiTi; Ni Ti; Approximation gradient généralisé</FD>
<FG>Composé minéral; Métal transition alliage</FG>
<ED>Theoretical study; Electronic structure; Interfaces; APW calculations; Martensitic transformations; Polarized spin; Adhesion; Magnetic moments; Electronic density of states; Charge density; Iron alloys; Titanium alloys; Binary alloys; Cobalt alloys; Nickel alloys; Monoclinic lattices; Generalized gradient approximation</ED>
<EG>Inorganic compounds; Transition element alloys</EG>
<SD>Spin polarizado</SD>
<LO>INIST-10183B.354000114800690170</LO>
<ID>03-0518583</ID>
</server>
</inist>
</record>

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Electronic study of FeTi, CoTi, and NiTi alloys: bulk, surfaces, and interfaces

Electronic study of FeTi, CoTi, and NiTi alloys: bulk, surfaces, and interfaces

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