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Journal Article (31)
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1.Journal ArticleAnomalous Phonon Lifetime Shortening in Paramagnetic CrN Caused by Spin-Lattice Coupling: A Combined Spin and Ab Initio Molecular Dynamics Study. Physical Review Letters 121 (12), 125902 (2018)
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2.Journal ArticleResolving the debated atomic structure of the metastable cubic SiNx tissue phase in nanocomposites with TiN. Physical Review Materials 2 (9), 093608 (2018)
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3.Journal ArticleAssessing the SCAN functional for itinerant electron ferromagnets. Physical Review B 98 (9), 094413 (2018)
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4.Journal ArticleLattice relaxations in disordered Fe-based materials in the paramagnetic state from first principles. Physical Review B 98 (6), 064105 (2018)
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5.Journal ArticleStability of SnSe1-xSx solid solutions revealed by first-principles cluster expansion. Journal of Physics: Condensed Matter 30 (29), 29LT01 (2018)
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6.Journal ArticleStructural models of increasing complexity for icosahedral boron carbide with compositions throughout the single-phase region from first principles. Physical Review B 97 (17), 174104 (2018)
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7.Journal ArticleTheoretical study of phase stability, crystal and electronic structure of MeMgN2 (Me = Ti, Zr, Hf) compounds. Journal of Materials Science: Materials in Electronics 53 (6), pp. 4294 - 4305 (2018)
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8.Journal ArticleEffect of the lattice dynamics on the electronic structure of paramagnetic NiO within the disordered local moment picture. Physical Review B 97 (3), 035152 (2018)
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9.Journal ArticlePhonon thermal conductivity of scandium nitride for thermoelectrics from first-principles calculations and thin-film growth. Physical Review B 96 (19), 195417 (2017)
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10.Journal ArticleNonequilibrium ab initio molecular dynamics determination of Ti monovacancy migration rates in B1 TiN. Physical Review B 96 (10), 104306 (2017)
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11.Journal ArticleFirst-principles prediction of stabilities and instabilities of compounds and alloys in the ternary B-As-P system. Physical Review B 96 (2), 024202 (2017)
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12.Journal ArticleStructural evolution in reactive RF magnetron sputtered (Cr,Zr)2O3 coatings during annealing. Acta Materialia 131, pp. 543 - 552 (2017)
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13.Journal ArticleThermodynamic stability and properties of boron subnitrides from first principles. Physical Review B 95 (6), 064206 (2017)
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14.Journal ArticleAge hardening in (Ti1 − xAlx)B2 + Δ thin films. Scripta Materialia 127, pp. 122 - 126 (2017)
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15.Journal ArticleExperimental and theoretical investigation of Cr1-xScxN solid solutions for thermoelectrics. Journal of Applied Physics 120 (21), 215103 (2016)
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16.Journal ArticleLattice vibrations change the solid solubility of an alloy at high temperatures. Physical Review Letters 117 (20), 205502 (2016)
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17.Journal ArticleFinite-temperature elastic constants of paramagnetic materials within the disordered local moment picture from ab initio molecular dynamics calculations. Physical Review B 94 (5), 054111 (2016)
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18.Journal ArticleCarbon-rich icosahedral boron carbides beyond B4 C and their thermodynamic stabilities at high temperature and pressure from first principles. Physical Review B 94 (5), 054104 (2016)
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19.Journal ArticleStructure and Bonding in Amorphous Cr1-xCx Nanocomposite Thin Films: X-ray Absorption Spectra and First-Principles Calculations. The Journal of Physical Chemistry C 120 (23), pp. 12890 - 12899 (2016)
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20.Journal ArticleStrong impact of lattice vibrations on electronic and magnetic properties of paramagnetic Fe revealed by disordered local moments molecular dynamics. Physical Review B 93 (22), 224411 (2016)