Efficient iterative schemes for <i>ab initio</i> total-energy calculations using a plane-wave basis set

G. Kresse, J. Furthmüller

Physical Review B 54 (16) 11169-11186 (1996) · American Physical Society (APS)

DOI: 10.1103/physrevb.54.11169

Data: JSON record · id doi:10.1103/physrevb.54.11169 · metadata: crossref

Roles in ORCHID

• cited as the original source of values

Systems

Ge–Pt

Evidence in ORCHID

8 values in 1 other papers cite this work as their source.

ESPEI datasets derived: 2 (derived/invariant-brackets/GE-PT/GePt-09Wan.zpf-01.json …).

Phase-registry phases citing it: phase:ge-pt:a4-diamond, phase:ge-pt:fcc-a1, phase:ge-pt:ge2pt-c18, phase:ge-pt:ge2pt3, phase:ge-pt:ge3pt2, phase:ge-pt:gept-b31, phase:ge-pt:gept2-c22, phase:ge-pt:gept3, phase:ge-pt:liquid

Availability

Read by ORCHID: no. Open-access licence (Crossref license field): none deposited. Crossref is-referenced-by count: 122042 (retrieved 2026-10-23).

Relations

Cited by (Crossref reference lists) (342)

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• Linking first-principles energetics to CALPHAD: An application to thermodynamic modeling of the Al-Ca binary system (2005) [crossref_reference_list]
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• DFT Calculations and Thermodynamic Re-Assessment of the Fe-Y Binary System (2021) [crossref_reference_list]
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• Thermodynamic Reassessment of the Au-In Binary System Supported with First-Principles Calculations (2021) [crossref_reference_list]
• What is the Enthalpy Contribution to the Stabilization of the Co–Cr–Fe–Mn–Ni Faced-centered Cubic Solid Solution? (2021) [crossref_reference_list]
• Thermodynamic Study of Er-Bi and Er-Te Systems by Combination of First-Principles Calculations and the CALPHAD Method (2022) [crossref_reference_list]
• Thermodynamic Modelling of the Te-X (X = Cu, Ga, Li, Sr) Systems (2022) [crossref_reference_list]
• Thermodynamic Reassessment of the Bi-Rb System Supported by Ab-Initio Calculations (2022) [crossref_reference_list]
• Thermodynamic Modeling of the Te-X (X = Gd, Dy, Ho) Binary Systems Combined with the First-Principles Method (2023) [crossref_reference_list]
• Applying the Effective Bond Energy Formalism (EBEF) to Describe the Sigma (σ) Phase in the Co-Cr-Ni-Re System (2023) [crossref_reference_list]
• Thermodynamic Modeling of the Bi-Se and Bi-Te Binary Systems (2024) [crossref_reference_list]
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• Thermodynamic Analysis of the Fe-B-C Ternary System and an Evaluation of the Grain Boundary Segregation Behavior of B and C (2024) [crossref_reference_list]
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• Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD) (2013) [crossref_reference_list]
• Prediction of A2 to B2 Phase Transition in the High-Entropy Alloy Mo-Nb-Ta-W (2013) [crossref_reference_list]
• Simulation of BCC dissolution in Fe–Cr–Ni system by ICME (2022) [crossref_reference_list]
• Experimental investigation and thermodynamic modeling of Ti–V–Fe–Mn hydrogen storage alloy system (2025) [crossref_reference_list]
• A combined CALPHAD/first-principles remodeling of the thermodynamics of Al–Sr: unsuspected ground state energies by “rounding up the (un)usual suspects” (2004) [crossref_reference_list]
• First-principles calculation of structural energetics of Al–TM (TM=Ti, Zr, Hf) intermetallics (2005) [crossref_reference_list]
• … 292 more in the JSON record

References (Crossref, publisher-deposited) (1)

• Special points for Brillouin-zone integrations (1976) [crossref_reference_list]

Cited for values by (1)

• First-principles calculations assisted thermodynamic assessment of the Pt–Ga–Ge ternary system (2009) — 8 values [orchid_extraction]

Used in (assessments / papers that took values from it) (1)

• First-principles calculations assisted thermodynamic assessment of the Pt–Ga–Ge ternary system (2009) — 8 values [orchid_extraction]