Electronic structure of rhodium using Compton profiles: Experiment and theory

Ahuja, B.L.; Sharma, Vinit; Rathor, A.; Jani, A. R.; Sharma, B. K.

doi:10.1016/j.nimb.2007.05.029

Cited by 34 publications

(6 citation statements)

References 22 publications

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“…The Fermi energy decreases with an increase of Rh percentage in Ir 1−x Rh x alloys. The calculated electronic band structure is in good agreement with the previous result for pure Ir and Rh [43,44]. From the calculated electronic band structure for Ir 1−x Rh x alloys, it can be seen that the band overlapping increases with Rh concentration which causes a decrease of resistivity with Rh concentration [45].…”

Section: -3supporting

confidence: 88%

Ab initio study of structural, electronic, and thermal properties of Ir_{1-x}Rh_{x} alloys

Ahmed¹,

Zafar²,

Shakil³

et al. 2015

Condens. Matter Phys.

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The structural, electronic, mechanical and thermal properties of Ir 1−x Rh x alloys were studied systematically using ab initio density functional theory at different concentrations (x = 0.00, 0.25, 0.50, 0.75, 1.00). A Special Quasirandom Structure method was used to make alloys having FCC structure with four atoms per unit cell. The ground state properties such as lattice constant and bulk modulus were calculated to find the equilibrium atomic position for stable alloys. The calculated ground state properties are in good agreement with the experimental and previously presented other theoretical data. The electronic band structure and density of states were calculated to study the electronic properties for these alloys at different concentrations. The electronic properties substantiate the metallic behavior of alloys. The first principle density functional perturbation theory as implemented in quasiharmonic approximation was used for the calculation of thermal properties. We have calculated the thermal properties such as Debye temperatures, vibration energy, entropy, constant-volume specific heat and internal energy. The ab initio linear-response method was used to calculate phonon densities of states.

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Section: -3supporting

confidence: 88%

Ab initio study of structural, electronic, and thermal properties of Ir_{1-x}Rh_{x} alloys

Ahmed¹,

Zafar²,

Shakil³

et al. 2015

Condens. Matter Phys.

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“…Ir, Rh, Pt, Pd, and Os. [52][53][54][55][56] Calculations of their studied alloys may be reported for the first time. Therefore, there is no previous data available for the comparison to these alloys.…”

Section: Electronic Propertiesmentioning

confidence: 86%

Density functional theory study of structural, electronic, and thermal properties of Pt, Pd, Rh, Ir, Os and PtPd X ( X = Ir, Os, and Rh) alloys

Ahmed¹,

Zafar²,

Shakil³

et al. 2016

Chinese Phys. B

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The structural, electronic, mechanical, and thermal properties of Pt, Pd, Rh, Ir, Os metals and their alloys PtPdX (X = Ir, Os and Rh) are studied systematically using ab initio density functional theory. The groundstate properties such as lattice constant and bulk modulus are calculated to find the equilibrium atomic position for stable alloys. The electronic band structure and density of states are calculated to study the electronic behavior of metals on making their alloys. The electronic properties substantiate the metallic behavior for all studied materials. The firstprinciples density functional perturbation theory as implemented in quasi-harmonic approximation is used for the calculations of thermal properties. We have calculated the thermal properties such as the Debye temperature, vibrational energy, entropy and constant-volume specific heat. The calculated properties are compared with the previously reported experimental and theoretical data for metals and are found to be in good agreement. Calculated results for alloys could not be compared because there is no data available in the literature with such alloy composition.

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“…For the measurement of directional Compton profiles, the first-ever lowest intensity 100 mCi 241 Am Compton spectrometer [20] was used. Single crystals of FeS2 ([1 1 0] and [1 0 0] directions) of thickness 4 mm and diameter 20 mm were received from Jim Porter of Warwick University, UK.…”

Section: Methodsmentioning

confidence: 99%