Electronic structure of rare-earth nitrides using the approach: Importance of allowing orbitals to break the cubic crystal symmetry
Electronic structure calculations were performed for the rare-earth (RE) nitrides in the
rocksalt structure using density functional theory calculations within the LSDA+ U approach …
rocksalt structure using density functional theory calculations within the LSDA+ U approach …
Structural, electronic and phonon properties' investigation of YP and YAs compounds
We have studied the structural, electronic and phonon properties of the YP and YAs
compounds in NaCl (B1) and CsCl (B2) structures using the density functional theory within …
compounds in NaCl (B1) and CsCl (B2) structures using the density functional theory within …
Ab initio calculations of structural, elastic, and thermodynamic properties of HoX (X= N, O, S and Se)
We investigated the structural, elastic, and thermodynamic properties of HoX (X= N, O, S and
Se), a series of pnictides and chalcogenides based on the rare-earth metal, Ho. These …
Se), a series of pnictides and chalcogenides based on the rare-earth metal, Ho. These …
Pressure-induced topological phase transition in XMR material YbAs: a first-principles study
M Singh, R Kumar, RK Bibiyan - The European Physical Journal …, 2022 - epjplus.epj.org
Many rare-earth monopnictides having extremely large magnetoresistance (XMR) show
topologically non-trivial nature under applied hydrostatic pressure. We find that YbAs which …
topologically non-trivial nature under applied hydrostatic pressure. We find that YbAs which …
First-principles calculations of the high-pressure behavior, electronic, magnetic, and elastic properties of praseodymium pnictides: PrX (X= P, As and Bi)
We report ab-initio calculation of the structural, magnetic, elastic, and electronic properties of
the PrX (X= P, As and Bi). The structural stability and phase transition of PrX (X= P, As, Bi) …
the PrX (X= P, As and Bi). The structural stability and phase transition of PrX (X= P, As, Bi) …
Magnetic behavior study of samarium nitride using density functional theory
In this work, the state-of-art density functional theory is employed to study the structural,
electronic and magnetic properties of samarium nitride (SmN). We have performed …
electronic and magnetic properties of samarium nitride (SmN). We have performed …
Lattice dynamics and thermodynamical study of yttrium monochalcogenides
In this work we have investigated the structural, mechanical, electronic, phonon and
thermodynamical properties of yttrium monochalcogenides (YX: X= S, Se and Te) in the …
thermodynamical properties of yttrium monochalcogenides (YX: X= S, Se and Te) in the …
Study of high pressure behavior and elastic properties of praseodymium monochalcogenides and monopnictides
P Soni, G Pagare, V Srivastava, SP Sanyal - Phase transitions, 2009 - Taylor & Francis
The structural and elastic properties of praseodymium monochalcogenides (PrX: X= S, Se,
Te) and monopnictides (PrY: Y= P, As, Sb, Bi) with NaCl-type structure have been …
Te) and monopnictides (PrY: Y= P, As, Sb, Bi) with NaCl-type structure have been …
Phase transitions of YbX (X= P, As and Sb) with a NaCl-type structure at high pressures
J Hayashi, I Shirotani, T Adachi… - Philosophical …, 2004 - Taylor & Francis
The powder X-ray diffraction of YbX (X= P, As and Sb) with a NaCl-type structure has been
studied with synchrotron radiation up to 63 GPa at room temperature. YbSb undergoes the …
studied with synchrotron radiation up to 63 GPa at room temperature. YbSb undergoes the …
Mechanical, elastic and anharmonic properties of zinc blende MgS compound
PK Jha, M Talati - physica status solidi (b), 2003 - Wiley Online Library
The mechanical, elastic and anharmonic properties of zinc blende MgS compound have
been investigated using a three‐body force potential arising from the charge transfer effects …
been investigated using a three‐body force potential arising from the charge transfer effects …