Cover Image

First-principles investigation of thermodynamics and electronic transitions in vacancy-ordered rare-earth perovskite nickelates

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Bhagat, Devang, Pidathala, Ranga Teja, Narayanan, Badri
Format:	Preprint
Published:	2024
Subjects:	Materials Science
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Raman signature of cation vacancies in rare-earth nitrides
by: Markwitz, M., et al.
Published: (2025)

Charge ordering as the driving mechanism for superconductivity in rare-earth nickel oxides
by: Álvarez, Álvaro Adrián Carrasco, et al.
Published: (2022)

Data-driven high-throughput search for the accelerated discovery of rare-earth-free permanent magnets
by: Jami, Junaid, et al.
Published: (2025)

Structural transitions, octahedral rotations, and electronic properties of $A_3$Ni$_2$O$_7$ rare-earth nickelates under high pressure
by: Geisler, Benjamin, et al.
Published: (2023)

Energy level alignment of vacancy-ordered halide double perovskites
by: Garba, Ibrahim Buba, et al.
Published: (2026)

Two-gap superconductivity and decisive role of rare-earth $d$ electrons in infinite-layer nickelates
by: Li, Zhenglu, et al.
Published: (2022)

First-principles investigation of Sr-Ce-M-O perovskites for solar thermochemical water splitting
by: Kumar, Sachin, et al.
Published: (2025)

Signatures of polarized chiral spin disproportionation in rare earth nickelates
by: Li, Jiarui, et al.
Published: (2024)

Freestanding perovskite and infinite-layer nickelate membranes
by: Sahib, Hoshang, et al.
Published: (2024)

Instability of oxide perovskite surfaces induced by vacancy formation
by: Taylor, Ned Thaddeus, et al.
Published: (2025)

Emergent electronic landscapes in a novel valence-ordered nickelate with tri-component nickel coordination
by: Raji, Aravind, et al.
Published: (2023)

Computational investigation of formation enthalpies and phase stability for rare earth oxyphosphates
by: Wang, Edric X., et al.
Published: (2024)

Origin of the transitions inversion in rare-earth vanadates
by: Zhang, Xue-Jing, et al.
Published: (2024)

First-principles investigation of multifaceted properties; lattice dynamic, structural stability, mechanical, electronic, magnetic and thermodynamic response of Alkali metals-based semi Heusler alloys
by: Diwaker, et al.
Published: (2024)

First-principles analysis of the effect of magnetic states on the oxygen vacancy formation energy in doped La$_{0.5}$Sr$_{0.5}$CoO$_3$ perovskite
by: Wei, Wei, et al.
Published: (2025)

First-principles transition-state tensorial cluster expansion of vacancy diffusion in Ta-W beyond the kinetically-resolved activation approximation
by: Jeffries, Jacob, et al.
Published: (2026)

Structural transition and emission enhancement in vacancy ordered halide double perovskite Cs$_2$TeCl$_6$ under pressure
by: Mukherjee, Suvashree, et al.
Published: (2025)

Rocksalt rare-earth monoxides as electronic and magnetic materials
by: Fukumura, Tomoteru, et al.
Published: (2025)

Terahertz-driven ultrafast dynamics of rare-earth nickelates by controlling only the charge degree of freedom
by: Prajapati, Gulloo Lal, et al.
Published: (2025)

Hubbard energy dependence of electronic structures in rare-earth monoxides
by: Tago, Mizuki, et al.
Published: (2025)

Toward a first-principles theory of rare-earth ions in crystals
by: Lee, Y., et al.
Published: (2024)

First-principle investigation of the electronic structure and optical properties of graphene/boron nitride lateral heterostructures
by: Richaud, Elisa Serrano, et al.
Published: (2025)

First-principle screening of structural, electronic and hydrogen storage properties of Vanadium based hydride perovskites XVH$_3$ (X = Li, K)
by: Anupam, et al.
Published: (2024)

Origin of metal-insulator transition in rare-earth Nickelates
by: Acharya, Swagata, et al.
Published: (2025)

Magnetization, excitations, and microwave power absorption in transition-metal/rare-earth ferrimagnets with disorder
by: Garanin, D. A., et al.
Published: (2025)

Anisotropy at twin interfaces in $RT_{12}$ ($R$=rare earth, $T$=transition metal) magnets
by: Patrick, Christopher E
Published: (2025)

Spin order and dynamics in the topological rare-earth germanide semimetals
by: Wang, Yuhao, et al.
Published: (2024)

First-principles many-body study for electronic, optical, and excitonic properties of RbTlCl3 perovskite for solar cells
by: Siddharth, et al.
Published: (2025)

First-principles investigation of elastic, vibrational, and thermodynamic properties of kagome metals CsM$_3$Te$_5$ (M = Ti, Zr, Hf)
by: Wei, Yifan, et al.
Published: (2024)

First-principles study of the order-disorder transition in the AlCrTiV high entropy alloy
by: Widom, Michael
Published: (2024)

Electronic properties of nickelate superconductor R3Ni2O7 with oxygen vacancies
by: Sui, Xuelei, et al.
Published: (2023)

Orientation-dependent superconductivity and electronic structure of the rare-earth metal/KTaO3 interfaces
by: Yang, Guowei, et al.
Published: (2023)

Improper flexoelectricity in hexagonal rare-earth ferrites
by: Li, Xin, et al.
Published: (2024)

First-principles study of dielectric properties of ferroelectric perovskite oxides with on-site and inter-site Hubbard interactions
by: Choi, Min Chul, et al.
Published: (2025)

Charting the thermodynamic stability of hybrid perovskite alloys with machine learning
by: Laakso, Jarno, et al.
Published: (2026)

Room-temperature vacancy emission from the jog on edge dislocation in FCC nickel under glide force
by: Wang, Yifan, et al.
Published: (2024)

First-principle study on compensated half metallic double perovskite compound $Ba_2PrVO_6$
by: Gao, Qiang, et al.
Published: (2016)

A detailed first-principles study of the structural, elastic, thermomechanical and optoelectronic properties of binary rare-earth tritelluride NdTe3
by: Chowdhury, Tanbin, et al.
Published: (2024)

Efficiently charting the space of mixed vacancy-ordered perovskites by machine-learning encoded atomic-site information
by: Zhang, Fan, et al.
Published: (2025)

First principles investigation of phase stability in the B-Pt alloy system
by: Widom, Michael
Published: (2024)