Publications of Sergei I. Simak

Ektarawong, A.; Simak, S. I.; Alling, B.: Structural 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)

Kerdsongpanya, S.; Hellman, O.; Sun, B.; Koh, Y. K.; Lu, J.; Van Nong, N.; Simak, S. I.; Alling, B.; Eklund, P.: Phonon thermal conductivity of scandium nitride for thermoelectrics from first-principles calculations and thin-film growth. Physical Review B 96 (19), 195417 (2017)

Ektarawong, A.; Simak, S. I.; Alling, B.: First-principles prediction of stabilities and instabilities of compounds and alloys in the ternary B-As-P system. Physical Review B 96 (2), 024202 (2017)

Ektarawong, A.; Simak, S. I.; Alling, B.: Thermodynamic stability and properties of boron subnitrides from first principles. Physical Review B 95 (6), 064206 (2017)

Ektarawong, A.; Simak, S. I.; Alling, B.: Carbon-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)

Ektarawong, A.; Simak, S. I.; Hultman, L.; Birch, J.; Tasnádi, F.; Wang, F.; Alling, B.: Effects of configurational disorder on the elastic properties of icosahedral boron-rich alloys based on B₆O, B₁₃C₂, and B₄C, and their mixing thermodynamics. The Journal of Chemical Physics 144 (13), 134503 (2016)

Ektarawong, A.; Simak, S. I.; Hultman, L.; Birch, J.; Alling, B.: Configurational order-disorder induced metal-nonmetal transition in B₁₃C₂ studied with first-principles superatom-special quasirandom structure method. Physical Review B 92 (1), 014202 (2015)