Structure and magnetic properties of the 3d transition-metal mono-borides TM-B (TM=Mn, Fe, Co) under pressures
Identifieur interne : 000189 ( Main/Exploration ); précédent : 000188; suivant : 000190Structure 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.
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.
Affiliations:
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Bourourou</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Laboratoire de Modélisation et Simulation en Sciences des Matériaux, Université Djillali Liabès de Sidi Bel-Abbès</s1><s2>Sidi Bel-Abbès 22000</s2><s3>DZA</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>5 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Sidi Bel-Abbès 22000</wicri:noRegion></affiliation></author><author><name sortKey="Beldi, L" sort="Beldi, L" uniqKey="Beldi L" first="L." last="Beldi">L. Beldi</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Laboratoire de Modélisation et Simulation en Sciences des Matériaux, Université Djillali Liabès de Sidi Bel-Abbès</s1><s2>Sidi Bel-Abbès 22000</s2><s3>DZA</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>5 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Sidi Bel-Abbès 22000</wicri:noRegion></affiliation></author><author><name sortKey="Bentria, B" sort="Bentria, B" uniqKey="Bentria B" first="B." last="Bentria">B. Bentria</name><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>Laboratoire de Sciences Fondamentales, Université Amar Telidji de Laghouat, BP 37G</s1><s2>Laghouat 03000</s2><s3>DZA</s3><sZ>3 aut.</sZ><sZ>4 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Laghouat 03000</wicri:noRegion></affiliation></author><author><name sortKey="Gueddouh, A" sort="Gueddouh, A" uniqKey="Gueddouh A" first="A." last="Gueddouh">A. Gueddouh</name><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>Laboratoire de Sciences Fondamentales, Université Amar Telidji de Laghouat, BP 37G</s1><s2>Laghouat 03000</s2><s3>DZA</s3><sZ>3 aut.</sZ><sZ>4 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Laghouat 03000</wicri:noRegion></affiliation></author><author><name sortKey="Bouhafs, B" sort="Bouhafs, B" uniqKey="Bouhafs B" first="B." last="Bouhafs">B. Bouhafs</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Laboratoire de Modélisation et Simulation en Sciences des Matériaux, Université Djillali Liabès de Sidi Bel-Abbès</s1><s2>Sidi Bel-Abbès 22000</s2><s3>DZA</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>5 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Sidi Bel-Abbès 22000</wicri:noRegion></affiliation></author></analytic><series><title level="j" type="main">Journal of magnetism and magnetic materials</title><title level="j" type="abbreviated">J. magn. magn. mater.</title><idno type="ISSN">0304-8853</idno><imprint><date when="2014">2014</date></imprint></series></biblStruct></sourceDesc><seriesStmt><title level="j" type="main">Journal of magnetism and magnetic materials</title><title level="j" type="abbreviated">J. magn. magn. mater.</title><idno type="ISSN">0304-8853</idno></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Band structure</term><term>Bulk modulus</term><term>Cobalt boride</term><term>Crystal structure</term><term>Density functional method</term><term>Electronic density of states</term><term>Exchange interactions</term><term>Ferromagnetic materials</term><term>Generalized gradient approximation</term><term>Iron boride</term><term>Local spin density approximation</term><term>Magnetic moments</term><term>Manganese boride</term><term>Pressure effects</term><term>Spin polarization</term><term>Stoner model</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>Structure cristalline</term><term>Structure bande</term><term>Polarisation spin</term><term>Effet pression</term><term>Densité état électron</term><term>Approximation densité spin locale</term><term>Approximation gradient généralisé</term><term>Méthode fonctionnelle densité</term><term>Moment magnétique</term><term>Modèle Stoner</term><term>Interaction échange</term><term>Module compression</term><term>Borure de cobalt</term><term>Borure de manganèse</term><term>Borure de fer</term><term>Matériau ferromagnétique</term></keywords></textClass></profileDesc></teiHeader><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></front></TEI><affiliations><list><country><li>Algérie</li></country></list><tree><country name="Algérie"><noRegion><name sortKey="Bourourou, Y" sort="Bourourou, Y" uniqKey="Bourourou Y" first="Y." last="Bourourou">Y. Bourourou</name></noRegion><name sortKey="Beldi, L" sort="Beldi, L" uniqKey="Beldi L" first="L." last="Beldi">L. Beldi</name><name sortKey="Bentria, B" sort="Bentria, B" uniqKey="Bentria B" first="B." last="Bentria">B. Bentria</name><name sortKey="Bouhafs, B" sort="Bouhafs, B" uniqKey="Bouhafs B" first="B." last="Bouhafs">B. Bouhafs</name><name sortKey="Gueddouh, A" sort="Gueddouh, A" uniqKey="Gueddouh A" first="A." last="Gueddouh">A. Gueddouh</name></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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