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- density-functional theorytechnology386 mentions
- Transformertechnology372 mentions
- vision-language-action modeltechnology355 mentions
- agentic AItechnology353 mentions
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- U.S. Food and Drug Administrationorganization320 mentions
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- Model Context Protocoltechnology232 mentions
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Entity
first-principles calculation
technology69 mentionslast seen Nov 13, 2026
A computational method combined with thermodynamic modeling to investigate defect equilibria in YAG.
Relationships 33
- embedded local cluster expansiondepends onfirst-principles calculation94% confidence1 source
- NiRuMnGadepends onfirst-principles calculation93% confidence1 source
- phonon mode decompositiondepends onfirst-principles calculation93% confidence1 source
- elastic constant calculationdepends onfirst-principles calculation90% confidence1 source
- symmetry-aided high-throughput magnetic structure predictiondepends onfirst-principles calculation90% confidence1 source
- first-principles calculationapplies tochromium oxide90% confidence1 source
- first-principles calculationapplies tobiphenylene90% confidence1 source
- first-principles calculationapplies toMn-doped Ge88% confidence1 source
- first-principles calculationapplies totransition-metal dichalcogenide materials research85% confidence1 source
- vanadium-doped hafnium dioxidedepends onfirst-principles calculation85% confidence1 source
- first-principles calculationapplies toomega-titanium85% confidence1 source
- first-principles calculationapplies toalpha-titanium85% confidence1 source
- Cu-doped BiMn7O12depends onfirst-principles calculation85% confidence1 source
- first-principles calculationdepends onphonon scattering85% confidence1 source
- first-principles calculationdepends onphonon renormalisation85% confidence1 source
- first-principles calculationdepends onLorentz model85% confidence1 source
- anion engineeringdepends onfirst-principles calculation85% confidence1 source
- first-principles calculationapplies tostrontium titanate85% confidence1 source
- first-principles calculationimplementselectron-phonon interaction85% confidence1 source
- MatEvolvedepends onfirst-principles calculation85% confidence1 source
- Atomic Mean Inner Potentialdepends onfirst-principles calculation85% confidence1 source
- first-principles calculationapplies toyttrium aluminum garnet85% confidence1 source
- triboelectric nanogeneratordepends onfirst-principles calculation85% confidence1 source
- first-principles calculationdepends onself-energy-based method80% confidence1 source
- first-principles calculationapplies tomaterials optical property characterization80% confidence1 source
- first-principles calculationapplies tolithium-ion battery technology80% confidence1 source
- first-principles calculationapplies tophonon engineering80% confidence1 source
- first-principles calculationapplies tobattery anode materials80% confidence1 source
- first-principles calculationdepends onharmonic model80% confidence1 source
- Bader charge analysisdepends onfirst-principles calculation80% confidence1 source
- supercell phonon calculationdepends onfirst-principles calculation80% confidence1 source
- first-principles calculationapplies toferroelectric devices75% confidence1 source
- Symmetry-Enforced Dirac Fermions and Structural Metastability in Pentagonal Monolayers of Transition-Metal Ditelluridescitesfirst-principles calculation50% confidence1 source
Relationship
first-principles calculationapplies tophonon engineering
80% confidence1 supporting mentions
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