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标题：Origin of the Giant Negative Thermal Expansion in <svg style="vertical-align:-4.47125pt;width:163.2625px;" id="M1" height="21.612499" version="1.1" viewBox="0 0 163.2625 21.612499" width="163.2625" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns="http://www.w3.org/2000/svg"> <g transform="matrix(.022,0,0,-.022,.062,15.975)"><path id="x4D" d="M861 0h-263v28q61 5 73 22t12 97l-4 408h-4l-244 -548h-20l-224 534h-2l-15 -285q-5 -98 -3 -166q1 -34 19.5 -45t72.5 -17v-28h-233v28q45 5 62.5 17t22.5 43q11 65 19 183l14 208q3 36 3.5 55t-2.5 37.5t-6.5 25t-16.5 13t-25.5 8t-39.5 4.5v28h164l228 -501l232 501
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作者：B. Y. Qu ; H. Y. He ; B. C. Pan 等
期刊名称：Advances in Condensed Matter Physics
印刷版ISSN：1687-8108
电子版ISSN：1687-8124
出版年度：2012
卷号：2012
DOI：10.1155/2012/913168
出版社：Hindawi Publishing Corporation
摘要：The giant negative thermal expansion in the Ge-doped antiperovskite Mn3CuN compound is theoretically studied by using the first principles calculations. We propose that such a negative thermal expansion property is essentially attributed to the magnetic phase transition, rather than to the lattice vibration of the Ge-doped compound. Furthermore, we found that the doped Ge atoms in the compound significantly enhance the antiferromagnetic couplings between the nearest neighboring Mn ions, which effectively stabilizes the magnetic ground states. In addition, the nature of the temperature-dependent changes in the volume of the Ge-doped compound was revealed.