CobaltMaghrebV1, PascalFrancis, Curation, bibRecord, 000287

Structure and magnetic properties of the 3d transition-metal mono-borides TM-B (TM=Mn, Fe, Co) under pressures

Identifieur interne : 000287 ( PascalFrancis/Curation ); précédent : 000286; suivant : 000288

Structure and magnetic properties of the 3d transition-metal mono-borides TM-B (TM=Mn, Fe, Co) under pressures

Auteurs : Y. Bourourou [Algérie] ; L. Beldi [Algérie] ; B. Bentria [Algérie] ; A. Gueddouh [Algérie] ; B. Bouhafs [Algérie]

Source :

Journal of magnetism and magnetic materials [ 0304-8853 ] ; 2014.

RBID : Pascal:14-0163205

Descripteurs français

Pascal (Inist)
- Structure cristalline, Structure bande, Polarisation spin, Effet pression, Densité état électron, Approximation densité spin locale, Approximation gradient généralisé, Méthode fonctionnelle densité, Moment magnétique, Modèle Stoner, Interaction échange, Module compression, Borure de cobalt, Borure de manganèse, Borure de fer, Matériau ferromagnétique.

English descriptors

KwdEn :
- Band structure, Bulk modulus, Cobalt boride, Crystal structure, Density functional method, Electronic density of states, Exchange interactions, Ferromagnetic materials, Generalized gradient approximation, Iron boride, Local spin density approximation, Magnetic moments, Manganese boride, Pressure effects, Spin polarization, Stoner model.

Abstract

In this paper, spin-polarization and pressure effects on the structural and electronic properties of the 3d transition-metal mono-borides TM-B (TM = Mn, Fe, Co) have been studied by using both local spin-density approximation (LSDA) and generalized gradient approximation (GGA) within the framework of density-functional theory (DFT). At equilibrium, spin-polarization calculations show that MnB and FeB compounds carry magnetic moment. The non-spin-polarization results show that the non-magnetic state is unstable for MnB and FeB compounds, but a stable non-magnetic phase for CoB compound, which is discussed in the framework of the well-known Stoner criterion. The calculated lattice parameters, bulk moduli, their first-pressure derivatives and magnetic moments agree well with experimental and other theoretical results. Significant differences in volume and in bulk modulus were found between the magnetic and non-magnetic case reached 4%, 22%, respectively. The effect of pressure on the crystal structure reflects in a compression of the unit cell volume with a decreasing in the magnetic moment. The density of states of MnB and FeB ferromagnetic compounds are significantly modified under high pressures. The exchange energy decreases with increasing pressure, at approximately V/V₀=0.6, the exchange energy becomes absent in ferromagnetic compounds causes mirror in upper and lowers half panels. Finally, we notice that spin-polarization and pressure play a crucially important role in determining the electronic and structural properties of 3d transition-metal mono-borides.

A01	`01`	`1`		`@0 0304-8853`
A02	`01`			`@0 JMMMDC`
A03		`1`		`@0 J. magn. magn. mater.`
A05				`@2 365`
A08	`01`	`1`	`ENG`	`@1 Structure and magnetic properties of the 3d transition-metal mono-borides TM-B (TM=Mn, Fe, Co) under pressures`
A11	`01`	`1`		`@1 BOUROUROU (Y.)`
A11	`02`	`1`		`@1 BELDI (L.)`
A11	`03`	`1`		`@1 BENTRIA (B.)`
A11	`04`	`1`		`@1 GUEDDOUH (A.)`
A11	`05`	`1`		`@1 BOUHAFS (B.)`
A14	`01`			`@1 Laboratoire de Modélisation et Simulation en Sciences des Matériaux, Université Djillali Liabès de Sidi Bel-Abbès @2 Sidi Bel-Abbès 22000 @3 DZA @Z 1 aut. @Z 2 aut. @Z 5 aut.`
A14	`02`			`@1 Laboratoire de Sciences Fondamentales, Université Amar Telidji de Laghouat, BP 37G @2 Laghouat 03000 @3 DZA @Z 3 aut. @Z 4 aut.`
A20				`@1 23-30`
A21				`@1 2014`
A23	`01`			`@0 ENG`
A43	`01`			`@1 INIST @2 17230 @5 354000507547880040`
A44				`@0 0000 @1 © 2014 INIST-CNRS. All rights reserved.`
A45				`@0 41 ref.`
A47	`01`	`1`		`@0 14-0163205`
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A64	`01`	`1`		`@0 Journal of magnetism and magnetic materials`
A66	`01`			`@0 NLD`
C01	`01`		`ENG`	@0 In this paper, spin-polarization and pressure effects on the structural and electronic properties of the 3d transition-metal mono-borides TM-B (TM = Mn, Fe, Co) have been studied by using both local spin-density approximation (LSDA) and generalized gradient approximation (GGA) within the framework of density-functional theory (DFT). At equilibrium, spin-polarization calculations show that MnB and FeB compounds carry magnetic moment. The non-spin-polarization results show that the non-magnetic state is unstable for MnB and FeB compounds, but a stable non-magnetic phase for CoB compound, which is discussed in the framework of the well-known Stoner criterion. The calculated lattice parameters, bulk moduli, their first-pressure derivatives and magnetic moments agree well with experimental and other theoretical results. Significant differences in volume and in bulk modulus were found between the magnetic and non-magnetic case reached 4%, 22%, respectively. The effect of pressure on the crystal structure reflects in a compression of the unit cell volume with a decreasing in the magnetic moment. The density of states of MnB and FeB ferromagnetic compounds are significantly modified under high pressures. The exchange energy decreases with increasing pressure, at approximately V/V₀=0.6, the exchange energy becomes absent in ferromagnetic compounds causes mirror in upper and lowers half panels. Finally, we notice that spin-polarization and pressure play a crucially important role in determining the electronic and structural properties of 3d transition-metal mono-borides.
C02	`01`	`3`		`@0 001B70E30E`
C02	`02`	`3`		`@0 001B70A20P`
C03	`01`	`3`	`FRE`	`@0 Structure cristalline @5 02`
C03	`01`	`3`	`ENG`	`@0 Crystal structure @5 02`
C03	`02`	`3`	`FRE`	`@0 Structure bande @5 03`
C03	`02`	`3`	`ENG`	`@0 Band structure @5 03`
C03	`03`	`X`	`FRE`	`@0 Polarisation spin @5 04`
C03	`03`	`X`	`ENG`	`@0 Spin polarization @5 04`
C03	`03`	`X`	`SPA`	`@0 Polarización spin @5 04`
C03	`04`	`3`	`FRE`	`@0 Effet pression @5 05`
C03	`04`	`3`	`ENG`	`@0 Pressure effects @5 05`
C03	`05`	`3`	`FRE`	`@0 Densité état électron @5 06`
C03	`05`	`3`	`ENG`	`@0 Electronic density of states @5 06`
C03	`06`	`X`	`FRE`	`@0 Approximation densité spin locale @5 07`
C03	`06`	`X`	`ENG`	`@0 Local spin density approximation @5 07`
C03	`06`	`X`	`SPA`	`@0 Aproximación densidad espin local @5 07`
C03	`07`	`3`	`FRE`	`@0 Approximation gradient généralisé @5 08`
C03	`07`	`3`	`ENG`	`@0 Generalized gradient approximation @5 08`
C03	`08`	`3`	`FRE`	`@0 Méthode fonctionnelle densité @5 09`
C03	`08`	`3`	`ENG`	`@0 Density functional method @5 09`
C03	`09`	`3`	`FRE`	`@0 Moment magnétique @5 10`
C03	`09`	`3`	`ENG`	`@0 Magnetic moments @5 10`
C03	`10`	`X`	`FRE`	`@0 Modèle Stoner @5 11`
C03	`10`	`X`	`ENG`	`@0 Stoner model @5 11`
C03	`10`	`X`	`SPA`	`@0 Modelo Stoner @5 11`
C03	`11`	`3`	`FRE`	`@0 Interaction échange @5 12`
C03	`11`	`3`	`ENG`	`@0 Exchange interactions @5 12`
C03	`12`	`X`	`FRE`	`@0 Module compression @5 13`
C03	`12`	`X`	`ENG`	`@0 Bulk modulus @5 13`
C03	`12`	`X`	`SPA`	`@0 Módulo volumétrico @5 13`
C03	`13`	`X`	`FRE`	`@0 Borure de cobalt @5 14`
C03	`13`	`X`	`ENG`	`@0 Cobalt boride @5 14`
C03	`13`	`X`	`SPA`	`@0 Cobalto boruro @5 14`
C03	`14`	`X`	`FRE`	`@0 Borure de manganèse @5 15`
C03	`14`	`X`	`ENG`	`@0 Manganese boride @5 15`
C03	`14`	`X`	`SPA`	`@0 Manganeso boruro @5 15`
C03	`15`	`X`	`FRE`	`@0 Borure de fer @5 17`
C03	`15`	`X`	`ENG`	`@0 Iron boride @5 17`
C03	`15`	`X`	`SPA`	`@0 Hierro boruro @5 17`
C03	`16`	`3`	`FRE`	`@0 Matériau ferromagnétique @5 19`
C03	`16`	`3`	`ENG`	`@0 Ferromagnetic materials @5 19`
N21				`@1 202`

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Le document en format XML

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<term>Electronic density of states</term>
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<term>Moment magnétique</term>
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<front><div type="abstract" xml:lang="en">In this paper, spin-polarization and pressure effects on the structural and electronic properties of the 3d transition-metal mono-borides TM-B (TM = Mn, Fe, Co) have been studied by using both local spin-density approximation (LSDA) and generalized gradient approximation (GGA) within the framework of density-functional theory (DFT). At equilibrium, spin-polarization calculations show that MnB and FeB compounds carry magnetic moment. The non-spin-polarization results show that the non-magnetic state is unstable for MnB and FeB compounds, but a stable non-magnetic phase for CoB compound, which is discussed in the framework of the well-known Stoner criterion. The calculated lattice parameters, bulk moduli, their first-pressure derivatives and magnetic moments agree well with experimental and other theoretical results. Significant differences in volume and in bulk modulus were found between the magnetic and non-magnetic case reached 4%, 22%, respectively. The effect of pressure on the crystal structure reflects in a compression of the unit cell volume with a decreasing in the magnetic moment. The density of states of MnB and FeB ferromagnetic compounds are significantly modified under high pressures. The exchange energy decreases with increasing pressure, at approximately V/V<sub>0</sub>
=0.6, the exchange energy becomes absent in ferromagnetic compounds causes mirror in upper and lowers half panels. Finally, we notice that spin-polarization and pressure play a crucially important role in determining the electronic and structural properties of 3d transition-metal mono-borides.</div>
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<fC01 i1="01" l="ENG"><s0>In this paper, spin-polarization and pressure effects on the structural and electronic properties of the 3d transition-metal mono-borides TM-B (TM = Mn, Fe, Co) have been studied by using both local spin-density approximation (LSDA) and generalized gradient approximation (GGA) within the framework of density-functional theory (DFT). At equilibrium, spin-polarization calculations show that MnB and FeB compounds carry magnetic moment. The non-spin-polarization results show that the non-magnetic state is unstable for MnB and FeB compounds, but a stable non-magnetic phase for CoB compound, which is discussed in the framework of the well-known Stoner criterion. The calculated lattice parameters, bulk moduli, their first-pressure derivatives and magnetic moments agree well with experimental and other theoretical results. Significant differences in volume and in bulk modulus were found between the magnetic and non-magnetic case reached 4%, 22%, respectively. The effect of pressure on the crystal structure reflects in a compression of the unit cell volume with a decreasing in the magnetic moment. The density of states of MnB and FeB ferromagnetic compounds are significantly modified under high pressures. The exchange energy decreases with increasing pressure, at approximately V/V<sub>0</sub>
=0.6, the exchange energy becomes absent in ferromagnetic compounds causes mirror in upper and lowers half panels. Finally, we notice that spin-polarization and pressure play a crucially important role in determining the electronic and structural properties of 3d transition-metal mono-borides.</s0>
</fC01>
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<s5>04</s5>
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<s5>04</s5>
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<fC03 i1="03" i2="X" l="SPA"><s0>Polarización spin</s0>
<s5>04</s5>
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<fC03 i1="04" i2="3" l="FRE"><s0>Effet pression</s0>
<s5>05</s5>
</fC03>
<fC03 i1="04" i2="3" l="ENG"><s0>Pressure effects</s0>
<s5>05</s5>
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<fC03 i1="05" i2="3" l="FRE"><s0>Densité état électron</s0>
<s5>06</s5>
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<fC03 i1="05" i2="3" l="ENG"><s0>Electronic density of states</s0>
<s5>06</s5>
</fC03>
<fC03 i1="06" i2="X" l="FRE"><s0>Approximation densité spin locale</s0>
<s5>07</s5>
</fC03>
<fC03 i1="06" i2="X" l="ENG"><s0>Local spin density approximation</s0>
<s5>07</s5>
</fC03>
<fC03 i1="06" i2="X" l="SPA"><s0>Aproximación densidad espin local</s0>
<s5>07</s5>
</fC03>
<fC03 i1="07" i2="3" l="FRE"><s0>Approximation gradient généralisé</s0>
<s5>08</s5>
</fC03>
<fC03 i1="07" i2="3" l="ENG"><s0>Generalized gradient approximation</s0>
<s5>08</s5>
</fC03>
<fC03 i1="08" i2="3" l="FRE"><s0>Méthode fonctionnelle densité</s0>
<s5>09</s5>
</fC03>
<fC03 i1="08" i2="3" l="ENG"><s0>Density functional method</s0>
<s5>09</s5>
</fC03>
<fC03 i1="09" i2="3" l="FRE"><s0>Moment magnétique</s0>
<s5>10</s5>
</fC03>
<fC03 i1="09" i2="3" l="ENG"><s0>Magnetic moments</s0>
<s5>10</s5>
</fC03>
<fC03 i1="10" i2="X" l="FRE"><s0>Modèle Stoner</s0>
<s5>11</s5>
</fC03>
<fC03 i1="10" i2="X" l="ENG"><s0>Stoner model</s0>
<s5>11</s5>
</fC03>
<fC03 i1="10" i2="X" l="SPA"><s0>Modelo Stoner</s0>
<s5>11</s5>
</fC03>
<fC03 i1="11" i2="3" l="FRE"><s0>Interaction échange</s0>
<s5>12</s5>
</fC03>
<fC03 i1="11" i2="3" l="ENG"><s0>Exchange interactions</s0>
<s5>12</s5>
</fC03>
<fC03 i1="12" i2="X" l="FRE"><s0>Module compression</s0>
<s5>13</s5>
</fC03>
<fC03 i1="12" i2="X" l="ENG"><s0>Bulk modulus</s0>
<s5>13</s5>
</fC03>
<fC03 i1="12" i2="X" l="SPA"><s0>Módulo volumétrico</s0>
<s5>13</s5>
</fC03>
<fC03 i1="13" i2="X" l="FRE"><s0>Borure de cobalt</s0>
<s5>14</s5>
</fC03>
<fC03 i1="13" i2="X" l="ENG"><s0>Cobalt boride</s0>
<s5>14</s5>
</fC03>
<fC03 i1="13" i2="X" l="SPA"><s0>Cobalto boruro</s0>
<s5>14</s5>
</fC03>
<fC03 i1="14" i2="X" l="FRE"><s0>Borure de manganèse</s0>
<s5>15</s5>
</fC03>
<fC03 i1="14" i2="X" l="ENG"><s0>Manganese boride</s0>
<s5>15</s5>
</fC03>
<fC03 i1="14" i2="X" l="SPA"><s0>Manganeso boruro</s0>
<s5>15</s5>
</fC03>
<fC03 i1="15" i2="X" l="FRE"><s0>Borure de fer</s0>
<s5>17</s5>
</fC03>
<fC03 i1="15" i2="X" l="ENG"><s0>Iron boride</s0>
<s5>17</s5>
</fC03>
<fC03 i1="15" i2="X" l="SPA"><s0>Hierro boruro</s0>
<s5>17</s5>
</fC03>
<fC03 i1="16" i2="3" l="FRE"><s0>Matériau ferromagnétique</s0>
<s5>19</s5>
</fC03>
<fC03 i1="16" i2="3" l="ENG"><s0>Ferromagnetic materials</s0>
<s5>19</s5>
</fC03>
<fN21><s1>202</s1>
</fN21>
</pA>
</standard>
</inist>
</record>

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	Serveur d'exploration sur le cobalt au Maghreb
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Structure and magnetic properties of the 3d transition-metal mono-borides TM-B (TM=Mn, Fe, Co) under pressures

Structure and magnetic properties of the 3d transition-metal mono-borides TM-B (TM=Mn, Fe, Co) under pressures

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