... teaching and research at CMU


Publications

S. Lee, H. Wang, P. Gopal, J. Shin, I. H. M. Jaim, X. Zhang, S.-Y. Jeong, D. Usanmaz, S. Curtarolo, M. Fornari, M. Buongiorno Nardelli, and I. Takeuchi, Systematic band-gap tuning of BaSnO3 via chemical substitutions: the role of clustering in mixed-valence perovskites, in press in Chem. Mater. (2017). ¤

J. J. Plata, P. Nath, D. Usanmaz, J. Carrete, C. Toher, M. de Jong, M. D. Asta, M. Fornari, M. Buongiorno Nardelli, and S. Curtarolo, An efficient and accurate framework for calculating lattice thermal conductivity of solids: AAPL - AFLOW Anharmonic Automatic Phonon Library, NPJ Comp. Mat. 3, 45 (2017). ¤

P. Gopal, R. De Gennaro, M. S. Gusmao, R. Al Rahal Al Orabi, H. Wang, S. Curtarolo, M. Fornari, and M. Buongiorno Nardelli, Improved electronic structure and magnetic exchange interactions in transition metal oxides, J. Phys.: Condens. Matter 29, 444003 (2017). ¤

F. Rose, C. Toher, E. Gossett, C. Oses, M. Buongiorno Nardelli, M. Fornari and S. Curtarolo, AFLUX: The LUX materials search API for the AFLOW data repositories, Comp. Mat. Sci. 137, 362 (2017). ¤

C. Toher, C. Oses, J. J. Plata, F. Rose, O. Levy, M. de Jong, M. D. Asta, M. Fornari, M. Buongiorno Nardelli, and S. Curtarolo, Combining the AFLOW GIBBS and Elastic Libraries for efficiently and robustly screening thermo-mechanical properties of solids, Phys. Rev. Materials 1, 015401(2017). ¤

A. Datta, P. E. Sanchez-Jimenez, R. Al Rahal Al Orabi, Y. Calahorra, C. Ou, S.-L. Sahonta, M. Fornari, and S. Kar-Narayan, Lead-free polycrystalline ferroelectric nanowires with enhanced Curie temperature, Adv. Funct. Mater. 1701169 (2017). ¤

A. R. Supka, T. E. Lyons, L. Liyanage, P. D'Amico, R. Al Rahal Al Orabi, S. Mahatara, P. Gopal, C. Toher, D. Ceresoli, A. Calzolari, S. Curtarolo, M. Buongiorno Nardelli, and M. Fornari, AFLOWπ: A minimalist approach to high-throughput ab initio calculations including the generation of tight-binding hamiltonians, Comp. Mat. Sci. 136, 76 (2017). ¤ Editor's Choice.

P. Nath, J. J. Plata, D. Usanmaz, C. Toher, M. Fornari, M. Buongiorno Nardelli, and S. Curtarolo, High Throughput combinatorial method for fast and robust prediction of lattice thermal conductivity, Scripta Mater. 129, 88 (2017). ¤

R. Al Rahal Al Orabi, J. Hwang, R. Gautier, B. Fontaine, W. Kim, J.-S. Rhyee, D. Wee, and M. Fornari, Ultra low lattice thermal conductivity and enhanced thermoelectric performance in SnTe:Ga, Chem. Mater., 29, 612 (2017). ¤

P. D'Amico, L. A. Agapito, A. Catellani, A. Ruini, S. Curtarolo, M. Fornari, M. Buongiorno Nardelli, A. Calzolari, Accurate ab initio tight-binding Hamiltonians: effective tools for electronic transport and optical spectroscopy from first principles, Phys. Rev. B94, 165166 (2016). ¤

P. Nath, J. J. Plata, D. Usanmaz, R. Al Rahal Al Orabi, M. Fornari, M. Buongiorno Nardelli, C. Toher, and S. Curtarolo, High-throughput prediction of finite-temperature properties using the quasi-harmonic approximation, Comp. Mat. Sci. 125, 82 (2016). ¤ Editor's Choice.

S. Bang, D. Wee, A. Li, M. Fornari, and B. Kozinsky, Thermoelectric properties of pnictogen-substituted skutterudites with alkaline-earth fillers using first-principles calculations, J. Appl. Phy. 119, 205102 (2016). ¤

L. A. Agapito, M. Fornari, D. Ceresoli, A. Ferretti, S. Curtarolo, and M. Buongiorno Nardelli, Accurate tight-binding hamiltonians for two-dimensional and layered materials, Phys. Rev. B93, 125137 (2016). ¤

N. A. Mecholski, L. Resca, I. Pegg, and M. Fornari, Density of States for Warped Energy Bands, Sci. Rep. 6, 22098 (2016). ¤

D. Usanmaz, P. Nath, J. J. Plata, G. L. W. Hart, I. Takeuchi, M. Buongiorno Nardelli, M. Fornari, and S. Curtarolo, First principles thermodynamical modeling of the binodal and spinodal curves in lead chalcogenides, Phys. Chem. Chem. Phys. 18, 5005 (2016). ¤

R. Al Rahal Al Orabi, N. A. Mecholsky, J. P. Hwang, W. Kim, J. S. Rhyee, D. Wee, and M. Fornari, Band Degeneracy, Low Thermal Conductivity, and High Thermoelectric Figure of Merit in SnTe-CaTe Alloys , Chem. Mater. 8, 376 (2016). ¤ Featured in Virtual issue on thermoelectric materials. ¤

L. A. Agapito, S. Ismail-Beigi, S. Curtarolo, M. Fornari, and M. Buongiorno Nardelli, Accurate tight-binding Hamiltonian matrices from ab initio calculations: Minimal basis sets, Phys. Rev. B93, 035104 (2016). ¤

P. Vaqueiro, R. A. R. Al Orabi, S. D. N. Luu, G. Guélou, A. V. Powell, R. I. Smith, J.-P. Song, D. Wee, and M. Fornari, The Role of Copper in The Thermal Conductivity of Thermoelectric Oxychalcogenides: Do Lone Pairs Matter?, Phys. Chem. Chem. Phys. 17, 31735 (2015). ¤

C. E. Calderon, J. J. Plata, C. Toher, C. Oses, O. Levy, M. Fornari, A. Natan, M. Mehl, G. L. W. Hart, M. Buongiorno Nardelli, and S. Curtarolo, The AFLOW Standard for High-Throughput Materials Science Calculations, Comp. Mat. Sci. 108 Part A, 233 (2015). ¤ Editor's Choice.

P. Gopal, M. Fornari, S. Curtarolo, L. A. Agapito, L. S. I. Liyanage, and M. Buongiorno Nardelli, Improved predictions of the physical properties of Zn- and Cd-based wide band-gap semiconductors: A validation of the ACBN0 functional, Phys. Rev. B91, 245202 (2015). ¤

R.Al Rahal Al Orabi, E. Orisakwe, D. Wee, B. Fontaine, R. Gautier, J.-F. Halet, and M. Fornari, Prediction of high thermoelectric potential in AMN2 layered nitrides: electronic structure, phonons, and anharmonic effects, J. Mater. Chem. A 3, 9945 (2015). ¤ Outstanding Poster Award, ECT/ICT, Dresden, 2015

N. Mecholski, B. Hamad, L. Resca, I. Pegg, and M. Fornari, Anisotropy effects on the thermoelectric electronic transport coefficients , Energy Harvesting and Systems 2, 15 (2015). ¤

R. Armiento, B. Kozinsky,  G. Hautier, M. Fornari, and G. Ceder, High-Throughput Screening of Perovskite Alloys for Piezoelectric Performance and Formability, Phys. Rev. B89, 134103 (2014). ¤

N. Mecholski, L. Resca, I. Pegg, and M. Fornari, Theory of Band Warping and its Effects on Thermoelectronic Transport Properties, Phys. Rev. B89, 155131 (2014). ¤

G. Pizzi, D. Volja, B. Kozinsky, M. Fornari, N. Marzari, BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis, Comp. Physics Comm., 185, 422 (2014). ¤

M. Fornari, Computational Materials Discovery Goes Platinum, Physics 6, 140 (2013). ¤

D. Wee, B. Kozinsky, and M. Fornari, Frequency of Filler Vibrations in CoSb3 Skutterudites: A Mechanical Interpretation, J. Phys. Soc. Jpn. 82, 014602 (2013).  ¤

B. Pavan, D. Ceresoli, M. M. J. Tecklenburg, and M. Fornari, First principles NMR study of fluorapatite under pressure, Solid State Nucl. Mag. Res. 45-46, 59 (2012). ¤

D. Volja, B. Kozinsky, A. Li, D. Wee, N. Marzari, and M. Fornari, Electronic, vibrational, and transport properties of pnictogen-substituted ternary skutterudites, Phys. Rev. B85, 245211 (2012). ¤

J. B. Hancock II and M. Fornari, Minds-On Audio-Guided Activities (MAGA): More then hearing and better then seeing, The Physics Teacher 5, 288 (2012). ¤

D. Wee, B. Kozinsky, B. Pavan, and M. Fornari, Quasi-harmonic vibrational properties of TiNiSn from ab initio phonons, J. of Electron Mat. J. 41, 977 (2012). ¤

B. Pavan and M. Fornari, Exploring potential thermoelectric materials: electronic structure calculations of Y3Ru4Ge13 and related compounds, Sci. Adv. Mater. 3, 587-591 (2011). ¤

R. Armiento, B. Kozinsky, M. Fornari, and G. Ceder, Screening for high-performance piezoelectrics using high-throughput density functional theory, Phys. Rev. B84, 014103 (2011). PRB Kaleidoscope ¤

D. Wee, B. Kozinsky, N. Marzari, and M. Fornari, Effects of filling in CoSb3: Local structure, band gap, and phonons from first principles, Phys. Rev. B81, 045204 (2010). ¤

D. Volja, M. Fornari, B. Kozinsky, and N. Marzari, Electronic structure and transport properties of ternary skutterudite: CoX3/2Y3/2, in Thermoelectric Materials 2009, MRS Symposium Proc. 1166, N05-04 (Materials Research Society, Pittsburgh).

D. Wee, B. Kozinsky, M. Fornari, and N. Marzari, Direct and indirect effect of filling on CoSb3, in Thermoelectric Materials 2009, MRS Symposium Proc.1166, N05-07 (Materials Research Society, Pittsburgh).

M. Fornari, A. Subedi, and D.J. Singh, Structure and dynamics of perovskite hydrides, AMgH3, A=Na, K, Rb in relation to the corresponding fluorides: A first-principles study, Phys. Rev. B76, 214118 (2007).

D. J. Singh, G.B. Wilson-Short, D. Kasinathan, M. Suewattana, and M. Fornari, Electronic structure and disorder in NaxCoO2 and SrRh2O4, Solid State Sciences 9, 604 (2007).

M. Suewattana, D. J. Singh, and M. Fornari, Density functional calculation and analysis of the crystal structure of Pb2P2O7, Phys. Rev. B75, 172105 (2007).

G. B. Wilson-Short, D. J. Singh, M. Fornari, and M. Suewattana, Thermoelectric properties of rhodates: layered-SrRh2O4 and spinel ZnRh2O4, Phys. Rev. B75, 035121 (2007).

N. Bernstein, J. L. Feldman, and M. Fornari, Tight-binding annealed structural model of amorphous silicon, Phys. Rev. B74, 205202 (2006).

D. J. Singh, M. Ghita, M. Fornari, and S. V. Halilov, Role of A-site and B-site ions in perovskite ferroelectricity, Ferroelectrics 338, 1489 (2006).

M. Fornari, "Scientific" jello preparation: a PBL style introductory laboratory, PBL Clearinghouse, University of Delaware (March 2006).

A. Muller, P. Bianucci, C. Piermarocchi, M. Fornari, L. C. Robin, R. Andre, and C. K. Shih, Time-resolved photoluminescence spectroscopy of individual Te impurity centers in ZnSe, Phys. Rev. B73, 081306 (2006).

M. Ghita, M. Fornari, S.V. Halilov, and D.J. Singh, Interplay between A-site and B-site driven instabilities in perovskites, Phys. Rev. B72, 054114 (2005).

D.J. Singh, M. Ghita, S.V. Halilov, and M. Fornari, The role of Pb in piezoelectrics and possible substitution for it, Proceedings of "Electroactive materials and sustainable growth", J. Phys. IV France 128, 47 (2005).

S. V. Halilov, M. Fornari, and D. J. Singh, Lattice instabilities and ferro-electricity in AScO3 perovskite, Phys. Rev. B69, 174107 (2004).

S. V. Halilov, M. Fornari, and D. J. Singh, First principles investigation of novel ferroelectric perovskite alloys based on A-site substitution , in 2003 Workshop on Fundamental Physics of Ferroelectrics, AIP Conf. Proc. 677, 124 (2003).

S.V. Halilov, M. Fornari, and D.J. Singh, Lattice instabilities and ferro-electricity in (Pb,Cd)TiO3, Appl. Phys. Lett. 81, 3443 (2002).

S. V. Halilov, M. Fornari, and D. J. Singh, Lattice distortions in Pb(Zr,Ti)O3 and (Pb,Cd)TiO3 alloys, in 2002 Workshop on Fundamental Physics of Ferroelectrics, AIP Conf. Proc. 626, 1 (2002).

M. Fornari and D.J. Singh, Lattice distortions in Pb(Zr,Ti)O3 alloys near the morphotropic phase boundary, in 2001 Workshop on Fundamental Physics of Ferroelectrics, AIP Conf. Proc. 582, 23 (2001).

M. Fornari and D.J. Singh, Possible Coexistence of Rotational and Ferro-electric Lattice Distortions in Rhombohedral PbZrxTi1-xO3, Phys. Rev. B63, 92101 (2001).

M. Fornari, N. Marzari, M. Peressi, and A. Baldereschi, Wannier Function characterization of floating bonds in a-Si, Comp. Mat. Sci. 20, 337 (2001).

M. Fornari, D.J. Singh, I. I. Mazin, and J. L. Feldman, Where should we look for high ZT materials: Suggestions from theory, Thermoelectric Materials 2000, MRS Symposium Proc. No. 626 (Materials Research Society, Pittsburgh, 2000).

M. Peressi, M. Fornari, S. de Gironcoli, L. De Santis, and A. Baldereschi, Coordination defects in a-Si and a-Si:H: a characterization from first principles calculations, 1st International Workshop on Seminconducting and Superconducting Materials Proceedings, Philos. Mag. B80, 515 (2000).

M. Fornari and D. J. Singh, Prediction of Room Temperature High Thermopower in n-type Filled Skutterudites La-Rh-Ru-Sb, in 18th International Conference on Thermoelectrics Proceedings (IEEE, Piscataway, 1999), p. 16.

D. J. Singh, M. Fornari, J. L. Feldman, and I. I. Mazin, First Principles Studies of Novel Thermoelectric Materialsi, in 18th International Conference on Thermoelectrics Proceedings (IEEE, Piscataway, 1999), p.448.

M. Fornari and D. J. Singh, Prediction of Room Temperature High Thermoelectric Performance in n-type La(Ru1-xRhx)4Sb12, Appl. Phys. Lett. 74, 3666 (1999).

M. Fornari and D. J. Singh, Electronic Structure and Thermoelectric Prospects of Phosphide Skutteruditesi, Phys. Rev. B59, 9722 (1999).

M. Fornari, M. Peressi, S. de Gironcoli, and A. Baldereschi, Floating bonds and gap states in a-Si and a-Si:H from first principles, Europhys. Lett. 47, 481 (1999).

D. J. Singh, I. I. Mazin, J. L. Feldman, and M. Fornari, Properties of Novel Thermoelectrics from First Principles Calculationsi, in Thermoelectric Materials 1998, MRS Symposium Proc. No. 545 (Materials Research Society, Pittsburgh, 1998).

M. Fornari, H. H. Chen, L. Fu, R. D. Graft, D. J. Lohrmann, S. Moroni, G. Pastori Parravicini, L. Resca, and M. A. Stroscio, Electronic structure and wavefunctions of interface states in HgTe-CdTe quantum wells and superlattices, Phys. Rev. B55, 16339 (1997).

NON-REFEREED PAPERS

M. Fornari, P. Umari, and N. Marzari, GGA+U calculation of the dielectric response of perovskite oxides, Abstracts of "Fundamental Physics of Ferroelectrics 2008 Workshops", Williamsburg, VA (2008).

D. J. Singh, S.V. Halilov, and M. Fornari, Frustration and Ferroelectricity in Mixed A-site Perovskite Alloys, Abstracts of "Fundamental Physics of Ferroelectrics 2005 Workshops", Williamsburg, VA (2005).

M. Fornari, Tungsten bronze niobates: electronic and vibrational properties, Abstracts of "Fundamental Physics of Ferroelectrics 2005 Workshops", Williamsburg, VA (2005).

D.J . Singh, S.V. Halilov, and M. Fornari, Exploring novel ferroelectrics using density functional theory, Proceedings of the 3rd International Conference "Computational Modeling and Simulation of Materials" (Part B), p. 243, Acireale (2004).

D. J. Singh, S.V. Halilov, and M. Fornari, First principles investigation of novel ferroelectric perovskites based on A-site substitution in BiScO3-PbTiO3, Abstracts of "Ferro 2004 ? workshop on ferroelectric materials", Williamsburg, VA (2004).

M. Fornari, "Electronic properties of amorphous silicon and its interface with crystalline silicon", Ph.D. Thesis, Dept. of Theoretical Physics, University of Trieste, Italy ("1998). Advisor: Prof. A. Baldereschi.

M. Fornari, M. Peressi, S. de Gironcoli, and A. Baldereschi, Electronic properties of floating bonds in a-Si and a-Si:H, Conf. Proc. Vol. 61 "Advances in Computational Materials Science II", V. Fiorentini and F. Meloni eds., (SIF, Bologna 1998).

M. Fornari, M. Peressi, S. de Gironcoli, and A. Baldereschi, First principles study of the electronic structure of a-Si and a-Si:H, in "Scienza e supercalcolo al CINECA," G. Erbacci and M. Voli eds. (Centro di Calcolo Interuniversitario dell'Italia Nord-Orientale, Bologna 1997).

M. Fornari, "Electronic states in HgTe-CdTe microstructuresi," Specialized Course Thesis, University of Pavia, Italy (1995). Advisor: G. Pastori-Parravicini.

M. Fornari, "Electronic structure of superlattices using the renormalization method," Laurea Thesis, A. Volta Dept. of Physics, University of Pavia, Italy (1992). Advisor: G. Pastori Parravicini.