Theoretical insight on the electronic band structure, mechanical, vibrational and thermodynamic characteristic of antiperovskitesRE3InN (RE=Y and La)

[1]  R. Sharma,et al.  Structural, elastic, mechanical, and thermodynamic characteristic of NaReO3 and KReO3 perovskite oxides from first principles study , 2022, The European Physical Journal Plus.

[2]  M. W. Iqbal,et al.  Structural, Electronic, Optical, and Thermoelectric Response of Zintl Phase Aag2s2 (a= Sr/Ba) Compounds for Renewable Energy Applications , 2022, SSRN Electronic Journal.

[3]  R. Sharma,et al.  Structural, electronic, elastic, vibrational and thermodynamic properties of antiperovskites Mg3NX (X = Ge, Sn): A DFT study , 2022, Physics Letters A.

[4]  S. Mukherjee,et al.  Optoelectronics and Transport Phenomena in Rb2InBiX6 (X = Cl, Br) Compounds for Renewable Energy Applications: A DFT Insight , 2022, Chemistry.

[5]  Ramesh Sharma,et al.  Electronic, optical, and thermoelectric investigations of Zintl phase AAg2Se2 (A=Sr, Ba) compounds: A first first-principles approach , 2022, Journal of Solid State Chemistry.

[6]  Guangdong Zhou,et al.  ABO3 multiferroic perovskite materials for memristive memory and neuromorphic computing. , 2021, Nanoscale horizons.

[7]  K. Nelson,et al.  Long mean free paths of room-temperature THz acoustic phonons in a high thermal conductivity material , 2019, Physical Review B.

[8]  M. A. Rahman,et al.  Study of structural, elastic, electronic, mechanical, optical and thermodynamic properties of NdPb 3 intermetallic compound: DFT based calculations , 2018, Computational Condensed Matter.

[9]  M. Bilal,et al.  IR-elastic package , 2017 .

[10]  Y. Al-Douri,et al.  First-principles calculations of pressure and temperature dependence of thermodynamic properties of anti-perovskite BiNBa3 compound , 2017 .

[11]  Zongping Shao,et al.  Perovskite materials in energy storage and conversion , 2016 .

[12]  I. Tanaka,et al.  First principles phonon calculations in materials science , 2015, 1506.08498.

[13]  Y. Duan,et al.  Structural, anisotropic elastic and thermal properties of MB (M=Ti, Zr and Hf) monoborides , 2015 .

[14]  Y. Liu,et al.  Mechanical and thermodynamic properties of Al3Sc and Al3Li precipitates in Al-Li-Sc alloys from first-principles calculations , 2013 .

[15]  Tong Peng,et al.  Mn-based antiperovskite functional materials: Review of research , 2013 .

[16]  A. Lebedev.  Ab initio calculations of phonon spectra in ATiO3 perovskite crystals (A = Ca, Sr, Ba, Ra, Cd, Zn, Mg, Ge, Sn, Pb) , 2013, 1305.0240.

[17]  M. Eberhart,et al.  Cauchy pressure and the generalized bonding model for nonmagnetic bcc transition metals , 2012 .

[18]  Shusuo Li,et al.  Alloying element additions to Ni3Al: Site preferences and effects on elastic properties from first-principles calculations , 2012 .

[19]  C. Okoye.  Structural, elastic and electronic properties of new antiperovskite-type superconductor ZnNNi3 from first-principles , 2010 .

[20]  L. Hultman,et al.  Stability of the ternary perovskites Sc3EN (E=B,Al,Ga,In) from first principles , 2009 .

[21]  B. Amrani,et al.  Structural and thermodynamic properties of antiperovskite SbNMg3 , 2008 .

[22]  S. Krivovichev.  Minerals with antiperovskite structure: a review , 2008 .

[23]  R. Ahuja,et al.  Deposition and characterization of ternary thin films within the Ti–Al–C system by DC magnetron sputtering , 2006 .

[24]  R. Niewa,et al.  Preparation, crystal structure and physical properties of ternary compounds (R3N)In, R=rare-earth metal , 2003 .

[25]  W. Tian,et al.  Crystallography and morphology of D023-Al11Ti5 precipitation in Ag-modified L12-Al3Ti , 2000 .

[26]  Olle Eriksson,et al.  Density functional theory for calculation of elastic properties of orthorhombic crystals: Application to TiSi2 , 1998 .

[27]  Burke,et al.  Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.

[28]  J. Vaughey,et al.  Synthesis, structures and properties of cubic R3In and R3InZ phases (R = Y, La; Z = B, C, N, O) , 1995 .

[29]  Peter Blaha,et al.  Full-potential, linearized augmented plane wave programs for crystalline systems , 1990 .

[30]  J. Schuster,et al.  The ternary system titanium-aluminum-nitrogen , 1984 .

[31]  H. Monkhorst,et al.  SPECIAL POINTS FOR BRILLOUIN-ZONE INTEGRATIONS , 1976 .

[32]  D. Chung,et al.  The Elastic Anisotropy of Crystals , 1967 .

[33]  P. Hohenberg,et al.  Inhomogeneous Electron Gas , 1964 .

[34]  S. Pugh.  XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals , 1954 .

[35]  R. J. V. Thyne,et al.  Influence of Oxygen, Nitrogen, and Carbon on the phase relationships of the Ti-Al system , 1954 .

[36]  Von Hans Nowotny.  Strukturchemie einiger Verbindungen der Übergangsmetalle mit den elementen C, Si, Ge, Sn , 1971 .